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CHEMBRIDGE-ZINC01081001

 MMsINC code: MMs00659485
Type: Neutral
Formula: C24H18N4O
SMILES:   O=C1N(C(=Nc2n(ncc12)-c1ccccc1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H18N4O/c1-17-12-14-19(15-13-17)27-22(18-8-4-2-5-9-18)26-23-21(24(27)29)16-25-28(23)20-10-6-3-7-11-20/h2-16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.435 g/mol  logS: -6.61631  SlogP: 4.91942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528699  Sterimol/B1: 3.38564  Sterimol/B2: 3.52744  Sterimol/B3: 5.30011
  Sterimol/B4: 6.915  Sterimol/L: 17.4137 
 
 Surface and Volume Properties
  Accessible surface: 629.605  Positive charged surface: 356.643  Negative charged surface: 272.962  Volume: 367
  Hydrophobic surface: 576.934  Hydrophilic surface: 52.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.