3D structure for 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE (DB07809)

17758361
  -OEChem-10051721093D

46 48  0     0  0  0  0  0  0999 V2000
   -4.9674    1.4143    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    1.5291   -0.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    3.2909   -0.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479   -0.3869    1.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024   -1.2002   -1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    0.2026    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -0.0318    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    2.0358   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    1.7093    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -0.6038    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    1.2125    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    0.2874    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -0.5689   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615    0.8868    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042   -0.4678    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    0.0694    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -0.7868   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -1.2168   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -2.6083   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    2.9960   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -1.3823    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -3.3869    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    3.7395   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -2.7739    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -3.2640   -2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -0.6953    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    0.0644    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -0.5611   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    2.1380   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.2139    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    0.7087    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.8197   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.6115   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    0.3356    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -1.2062   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    3.4196   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -0.9157    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138   -4.4720    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    4.7481   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -3.3801    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -4.2510   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   -2.6695   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -3.3832   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -0.5513    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.0024    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3109   -1.2835   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3  8  2  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 26  2  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07809

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(=C1)C(=O)C1=CC=NC(NCC2=CC=C(C=C2)C(N)=N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25)

> <INCHI_KEY>
MBJYEMUMDMGQQC-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O

> <MOLECULAR_WEIGHT>
344.4097

> <EXACT_MASS>
344.163711282

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0040094050531116

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75483290021316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzene-1-carboximidamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.440525064666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.324459081849064

> <JCHEM_PKA_STRONGEST_BASIC>
11.48419425391816

> <JCHEM_POLAR_SURFACE_AREA>
91.86000000000001

> <JCHEM_REFRACTIVITY>
116.3102

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE (DB07809)

Structure for 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE (DB07809)