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CHEMBRIDGE-ZINC01121476

 MMsINC code: MMs00664662
Type: Neutral
Formula: C22H20N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)CCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H20N4O2/c27-20(14-13-17-8-3-1-4-9-17)26-22(23-16-19-12-7-15-28-19)24-21(25-26)18-10-5-2-6-11-18/h1-12,15H,13-14,16H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -6.57932  SlogP: 4.68957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05269  Sterimol/B1: 3.61504  Sterimol/B2: 3.65465  Sterimol/B3: 6.65925
  Sterimol/B4: 9.32192  Sterimol/L: 16.5427 
 
 Surface and Volume Properties
  Accessible surface: 694.478  Positive charged surface: 390.92  Negative charged surface: 303.558  Volume: 366.875
  Hydrophobic surface: 608.068  Hydrophilic surface: 86.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.