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CHEMDIV-ZINC07004158

 MMsINC code: MMs01070314
Type: Neutral
Formula: C25H24N4O2
SMILES:   O(C)c1ccccc1NC(=O)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C25H24N4O2/c1-15-8-12-18(13-9-15)29-24-23(16(2)28-29)19(14-21(26-24)17-10-11-17)25(30)27-20-6-4-5-7-22(20)31-3/h4-9,12-14,17H,10-11H2,1-3H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=152.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -6.78696  SlogP: 5.17564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714248  Sterimol/B1: 4.19649  Sterimol/B2: 4.44506  Sterimol/B3: 4.88753
  Sterimol/B4: 7.36008  Sterimol/L: 19.5514 
 
 Surface and Volume Properties
  Accessible surface: 725.575  Positive charged surface: 463.081  Negative charged surface: 256.814  Volume: 405.625
  Hydrophobic surface: 641.469  Hydrophilic surface: 84.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.