3D structure for (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine (DB08642)

46937168
  -OEChem-12072113243D

56 58  0     1  0  0  0  0  0999 V2000
    4.8801   -1.7118    1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    2.6624   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    1.0389    1.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.2112   -1.5334 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.6600    1.4170    0.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911   -0.9045    1.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   -2.6719    0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.8068    1.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    0.1488   -1.2027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7682    1.4072   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -0.9200   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    1.9861   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.3970   -2.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -0.3663   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    0.9478   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -1.3113    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207    0.5454    1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9873   -0.6424   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -2.6686   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.7431   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -1.4635   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -0.8991    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.3077   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    0.4865    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -3.1166    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    3.4284   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.3582    2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.4342   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    2.1704   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    1.1676   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -1.6829   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -1.4156   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    2.7340   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    2.5141    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    0.3988   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -0.9828   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    2.4198    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272    0.7352    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -2.9609   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -3.0719   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -3.1480   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -3.3223    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -3.0751   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4238    0.2139    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1374    1.7690    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    1.3698   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -2.5351   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -3.3998    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100   -3.4800    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -3.6073    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    3.2246   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    3.3059   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    4.4825   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    2.0950    2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    0.4569    3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290    1.7884    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  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 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 17  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08642

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OC)N(C)C[C@H]1CCC2=C(C1)C(N)=N[C@H](N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1

> <INCHI_KEY>
JJWPLCQODKLEHY-JEOXALJRSA-N

> <FORMULA>
C19H29N5O3

> <MOLECULAR_WEIGHT>
375.4653

> <EXACT_MASS>
375.227039819

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7345994745849626

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24976335145709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.9952325279999984

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.024824861424662

> <JCHEM_PKA_STRONGEST_BASIC>
7.433217518356816

> <JCHEM_POLAR_SURFACE_AREA>
107.36

> <JCHEM_REFRACTIVITY>
106.33319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <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 (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine (DB08642)

Structure for (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine (DB08642)