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CHEMDIV-ZINC02352239

 MMsINC code: MMs00874273
Type: Neutral
Formula: C21H24N6O2
SMILES:   O(C)c1ccc(cc1)CN1CNC(=NC1)Nc1nc(c2cc(OC)ccc2n1)C
InChI:   InChI=1/C21H24N6O2/c1-14-18-10-17(29-3)8-9-19(18)25-21(24-14)26-20-22-12-27(13-23-20)11-15-4-6-16(28-2)7-5-15/h4-10H,11-13H2,1-3H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.463 g/mol  logS: -4.51402  SlogP: 3.01012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047893  Sterimol/B1: 2.94544  Sterimol/B2: 4.00601  Sterimol/B3: 4.3569
  Sterimol/B4: 8.6087  Sterimol/L: 15.5531 
 
 Surface and Volume Properties
  Accessible surface: 683.613  Positive charged surface: 517.457  Negative charged surface: 160.846  Volume: 374.75
  Hydrophobic surface: 542.01  Hydrophilic surface: 141.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.