3D structure for N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE (DB07303)

11500493
  -OEChem-10051721003D

41 43  0     0  0  0  0  0  0999 V2000
   -4.1454   -2.9480    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    0.3029    0.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    0.4457   -0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -1.5047    0.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -1.0537    2.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.5709   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    1.0174   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    1.3237    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    0.8047   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    2.8560    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    0.5291   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.6089    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    3.3750    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   -0.2555   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -0.8570    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    1.1285   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.9421    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -0.1658   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -1.5941   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.9013   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -0.7317   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -1.3844   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017   -3.6248   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    0.3450   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    1.8438   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -0.1830   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    3.4621    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    0.2559    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    3.0426    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    4.3732    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -1.3970    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    2.2019   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    0.3420   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277   -1.3761   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -0.6646   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -1.8428   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -1.5413    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -1.1391    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -3.3626    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974   -4.6980    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890   -3.4504   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07303

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CN=CC(=C1)C1=CC(CNC2=CC=CN=C2N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)

> <INCHI_KEY>
PGAWZMRRCVSRIM-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O

> <MOLECULAR_WEIGHT>
306.3617

> <EXACT_MASS>
306.148061218

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9319283457070289

> <JCHEM_AVERAGE_POLARIZABILITY>
33.79050021366587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.990237879

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.119792285402113

> <JCHEM_POLAR_SURFACE_AREA>
73.06

> <JCHEM_REFRACTIVITY>
93.16390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 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 N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE (DB07303)

Structure for N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE (DB07303)