3D structure for N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine (DB03888)

445989
  -OEChem-03271815573D

59 61  0     1  0  0  0  0  0999 V2000
   -7.3959   -1.5444   -1.9300 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    2.6858   -0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -2.7171   -0.1506 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0390    1.2362    2.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    0.7182    2.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -0.1350   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.3178   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -1.0588    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    2.2462   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -2.5265    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    2.2375   -1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.5002    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    1.1198    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -2.7269    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    2.1708   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.6489    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    2.0298    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -3.9602   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    1.2675   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    1.7967   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    0.1328    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    1.4595    3.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -2.3745    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.9923   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    0.7580    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063   -1.4922   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109    0.2582   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -3.1890    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347   -0.8669   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -0.4646   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -0.2241   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430    1.3921   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    1.6390    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -0.7061    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -0.9860    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    1.9587   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    3.2625   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -3.1515    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -2.8340   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    2.9443   -2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    1.2437   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -1.9684    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -3.6863    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    2.3182    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -4.8408   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -4.0959   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -3.9336   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    0.9905   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    1.9327   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.8435    3.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    1.1791    4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.5201    3.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -1.3950    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -1.4970   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    1.6382    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -2.3705   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602    0.7574   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.8728    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -4.1765    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 28  2  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 29  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03888

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CCCCCCOC1=CC2=C(C=C1)C(=NN2C)C1=CC=C(Br)C=C1)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3

> <INCHI_KEY>
FNZKIJOTNKEJBF-UHFFFAOYSA-N

> <FORMULA>
C24H30BrN3O

> <MOLECULAR_WEIGHT>
456.419

> <EXACT_MASS>
455.157225244

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.90684655944159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.280494886999999

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.417815842169272

> <JCHEM_POLAR_SURFACE_AREA>
30.29

> <JCHEM_REFRACTIVITY>
136.0331

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C24H30brN3O

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine (DB03888)

Structure for N-Allyl-6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-1-hexanamine (DB03888)