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PUBCHEM-ZINC06469707

 MMsINC code: MMs03751225
Type: Neutral
Formula: C26H21N3O
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1c(-c2ccccc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C26H21N3O/c1-18-24(20-11-6-3-7-12-20)25(23(16-27)26(28)29-18)21-13-8-14-22(15-21)30-17-19-9-4-2-5-10-19/h2-15H,17H2,1H3,(H2,28,29)

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Potential Energy
Epot(MMFF94)=115.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.474 g/mol  logS: -7.49424  SlogP: 6.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100272  Sterimol/B1: 2.57573  Sterimol/B2: 6.19036  Sterimol/B3: 6.28765
  Sterimol/B4: 6.6829  Sterimol/L: 17.5476 
 
 Surface and Volume Properties
  Accessible surface: 684.554  Positive charged surface: 406.823  Negative charged surface: 274.909  Volume: 393.5
  Hydrophobic surface: 538.914  Hydrophilic surface: 145.64
 
 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.