3D structure for 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline (DB02427)

447021
  -OEChem-10051719553D

46 48  0     1  0  0  0  0  0999 V2000
    4.3925   -1.2843   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.3854    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.9382   -0.5688 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.1317   -0.6408    1.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.9923   -0.6551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.3539   -2.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886    0.6272    0.8462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.0275   -1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -1.6057   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0479   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -0.6308   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.3029   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -2.2499    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -3.2018   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -0.1348   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -0.9465    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    1.2231   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.9180    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    2.2304    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    0.6618   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    0.8724    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    2.0552    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836    0.3117    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893   -1.3786    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    3.4985    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -0.6010   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.5778   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   -0.1479   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -3.0088    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -4.0367   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -3.1848    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -3.4224   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    1.3414   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -2.4349    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    0.8074    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    2.8372    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    0.7630   -2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    1.9363   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408   -1.3560    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713   -0.6227   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -2.3556    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    1.3340    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    0.1413    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    4.4743    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    2.7411    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    3.4896   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  2  0  0  0  0
  5 20  2  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02427

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CN(C)C2=CC=C3N=C(N)N=C(N)C3=C2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)

> <INCHI_KEY>
YBJANOUTWRTBDK-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O2

> <MOLECULAR_WEIGHT>
339.3916

> <EXACT_MASS>
339.169524941

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8344565350530363

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6561345572092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylquinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.5576286269999993

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.53513961368315

> <JCHEM_PKA_STRONGEST_BASIC>
7.40320504932124

> <JCHEM_POLAR_SURFACE_AREA>
99.52

> <JCHEM_REFRACTIVITY>
100.42840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline (DB02427)

Structure for 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline (DB02427)