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CHEMBRIDGE-ZINC01210456

 MMsINC code: MMs00688396
Type: Neutral
Formula: C25H22N4O2
SMILES:   O(CC(=O)N\N=C\c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22N4O2/c1-19-12-14-20(15-13-19)25-21(17-29(28-25)22-8-4-2-5-9-22)16-26-27-24(30)18-31-23-10-6-3-7-11-23/h2-17H,18H2,1H3,(H,27,30)/b26-16+

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Potential Energy
Epot(MMFF94)=141.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.63798  SlogP: 4.37682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108125  Sterimol/B1: 2.42571  Sterimol/B2: 2.95894  Sterimol/B3: 3.09239
  Sterimol/B4: 9.79704  Sterimol/L: 22.3996 
 
 Surface and Volume Properties
  Accessible surface: 732.197  Positive charged surface: 424.68  Negative charged surface: 307.516  Volume: 406.625
  Hydrophobic surface: 634.976  Hydrophilic surface: 97.221
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.