3D structure for 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine (DB07300)

44176356
  -OEChem-10051721003D

46 49  0     0  0  0  0  0  0999 V2000
   -4.3837    0.2745    0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -2.0549    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821   -1.2428   -0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    2.9072    0.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -1.2144   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.0975   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    3.4231   -0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -2.3296   -0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    0.6489    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    0.5011    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    1.9467   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    1.6772    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.4158    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.7478    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.5657    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -0.1431   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.3275    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -0.8330    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    2.1128   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    3.0228    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506    0.8654   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.5387   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -1.1383   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595    0.1124   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -3.2070   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -2.6139    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3757   -2.0035   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -1.4255    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.6806    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    2.4745    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    4.0563    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.9148   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.8131   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    4.1307   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    3.4791   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -2.9379   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -0.2038   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0725    0.5696   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054    0.1403    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -4.2753   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -3.5847    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -1.9672    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -2.7637    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1041   -3.0305   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -1.5990   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224   -2.0155   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  2  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 20 31  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07300

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOC1=C(OC)C=C2C(=C1)N=CC1=C(N)N=C(C=C21)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)

> <INCHI_KEY>
QSSGYSRUMIOURP-UHFFFAOYSA-N

> <FORMULA>
C19H19N5O3

> <MOLECULAR_WEIGHT>
365.3859

> <EXACT_MASS>
365.148789499

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4316887657513493

> <JCHEM_AVERAGE_POLARIZABILITY>
39.089489752849275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6635403586666666

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.137027417412938

> <JCHEM_POLAR_SURFACE_AREA>
97.30999999999999

> <JCHEM_REFRACTIVITY>
111.51830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine (DB07300)

Structure for 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine (DB07300)