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MAYBRIDGE-ZINC00148091

 MMsINC code: MMs02141122
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)Nc2n(nc(c2)C)C)cc1
InChI:   InChI=1/C19H20N4O2/c1-14-12-18(23(2)22-14)21-19(24)20-16-8-10-17(11-9-16)25-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.02503  SlogP: 4.57712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248496  Sterimol/B1: 1.969  Sterimol/B2: 3.19883  Sterimol/B3: 3.59342
  Sterimol/B4: 8.24942  Sterimol/L: 20.2387 
 
 Surface and Volume Properties
  Accessible surface: 642.186  Positive charged surface: 403.754  Negative charged surface: 238.432  Volume: 328.625
  Hydrophobic surface: 560.493  Hydrophilic surface: 81.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.