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PUBCHEM-ZINC00988029

 MMsINC code: MMs02750480
Type: Neutral
Formula: C25H20N4O
SMILES:   O(C)c1ccc(-n2nc3c(c2)c(nnc3C)-c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C25H20N4O/c1-17-24-23(16-29(28-24)21-12-14-22(30-2)15-13-21)25(27-26-17)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.462 g/mol  logS: -7.30548  SlogP: 5.46652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175755  Sterimol/B1: 2.40233  Sterimol/B2: 2.62703  Sterimol/B3: 2.95396
  Sterimol/B4: 12.1946  Sterimol/L: 18.2566 
 
 Surface and Volume Properties
  Accessible surface: 687.687  Positive charged surface: 363.526  Negative charged surface: 301.665  Volume: 385.75
  Hydrophobic surface: 610.757  Hydrophilic surface: 76.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.