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CHEMDIV-ZINC03634833

 MMsINC code: MMs00912539
Type: Neutral
Formula: C21H22N6O
SMILES:   O=C(Nc1ncccc1)C1C(n2ncnc2NC1=C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H22N6O/c1-13(2)15-7-9-16(10-8-15)19-18(14(3)25-21-23-12-24-27(19)21)20(28)26-17-6-4-5-11-22-17/h4-13,18-19H,3H2,1-2H3,(H,22,26,28)(H,23,24,25)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.448 g/mol  logS: -5.0645  SlogP: 3.6755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231174  Sterimol/B1: 2.02649  Sterimol/B2: 4.71882  Sterimol/B3: 5.07735
  Sterimol/B4: 9.44001  Sterimol/L: 14.2526 
 
 Surface and Volume Properties
  Accessible surface: 599.666  Positive charged surface: 407.064  Negative charged surface: 192.602  Volume: 362.125
  Hydrophobic surface: 394.154  Hydrophilic surface: 205.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.