3D structure for NNC-55-0396 free base (DB17037)

9957280
  -OEChem-10112213323D

74 78  0     1  0  0  0  0  0999 V2000
    4.6462    5.1542   -1.4017 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467   -1.1873    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -3.0863   -0.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -2.3316   -0.3262 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1994   -1.1096    0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -0.0052   -1.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.6859    0.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7587    0.6939    0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4550   -0.5465   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.7337    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    0.6632    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.8762    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    0.4145   -1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077   -2.8335    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    1.7375   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -3.1841    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922   -1.9231    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -1.3315   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -2.3982    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -0.5019    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.5716    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    3.1624    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    2.8493   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    4.2629    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    4.1046   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -1.9179   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -3.6344   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -2.9198   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -2.4934   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975   -1.1619   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535    0.2173    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7562    0.8859   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2103    0.8702    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055    2.2894   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    2.2669    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593    2.9658    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    0.9419    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.1010   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.4753   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -2.1509    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -2.6333   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    1.5807    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.0197   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.5718   -2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -3.4270    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370   -3.9979    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660   -3.0859   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -0.9831    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011   -1.8905    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -0.3835   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -1.2244   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.5880    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.2799    3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.4383    2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    1.1130    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.0191    3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.4535    2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    3.3363    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    2.7398   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    5.2424    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -1.8130   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -0.9342   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -4.4193   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -4.0436   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -3.6012   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -3.9128   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -3.0245    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -2.4237   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -3.2579   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -1.8897    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7442    0.3255    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    2.8416   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8257    2.8182    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079    4.0515    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 70  1  0  0  0  0
  6 30  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 18  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  2  0  0  0  0
 22 58  1  0  0  0  0
 23 25  2  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 71  1  0  0  0  0
 34 36  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  2  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17037

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHHVPDKNKPNKHY-JDXGNMNLSA-N/SDF?record_type=3d

> <SMILES>
CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1

> <INCHI_KEY>
VHHVPDKNKPNKHY-JDXGNMNLSA-N

> <FORMULA>
C30H38FN3O2

> <MOLECULAR_WEIGHT>
491.651

> <EXACT_MASS>
491.294805639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0649969562925168

> <JCHEM_AVERAGE_POLARIZABILITY>
56.515870228737214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl cyclopropanecarboxylate

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
6.110910320666667

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.543807892386603

> <JCHEM_PKA_STRONGEST_BASIC>
9.82490121767639

> <JCHEM_POLAR_SURFACE_AREA>
58.220000000000006

> <JCHEM_REFRACTIVITY>
140.67659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for NNC-55-0396 free base (DB17037)

Structure for NNC-55-0396 free base (DB17037)