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MAYBRIDGE-ZINC03119169

 MMsINC code: MMs02160355
Type: Neutral
Formula: C26H19N3O
SMILES:   O=C(Nc1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H19N3O/c1-18-12-14-21(15-13-18)26(30)29-25-23(17-27)22(19-8-4-2-5-9-19)16-24(28-25)20-10-6-3-7-11-20/h2-16H,1H3,(H,28,29,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.458 g/mol  logS: -8.0544  SlogP: 5.848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171465  Sterimol/B1: 3.02611  Sterimol/B2: 3.18582  Sterimol/B3: 5.32326
  Sterimol/B4: 9.02092  Sterimol/L: 17.6422 
 
 Surface and Volume Properties
  Accessible surface: 675.378  Positive charged surface: 346.628  Negative charged surface: 318.976  Volume: 387.625
  Hydrophobic surface: 577.415  Hydrophilic surface: 97.963
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.