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PUBCHEM-ZINC06469665

 MMsINC code: MMs03751187
Type: Neutral
Formula: C26H21N3O
SMILES:   O(Cc1ccccc1)c1ccc(cc1)-c1c(-c2ccccc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C26H21N3O/c1-18-24(20-10-6-3-7-11-20)25(23(16-27)26(28)29-18)21-12-14-22(15-13-21)30-17-19-8-4-2-5-9-19/h2-15H,17H2,1H3,(H2,28,29)

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Potential Energy
Epot(MMFF94)=114.937 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: 0.0514095  Sterimol/B1: 3.1649  Sterimol/B2: 4.10001  Sterimol/B3: 5.60584
  Sterimol/B4: 7.26939  Sterimol/L: 18.614 
 
 Surface and Volume Properties
  Accessible surface: 677.845  Positive charged surface: 408.245  Negative charged surface: 267.658  Volume: 393.25
  Hydrophobic surface: 533.943  Hydrophilic surface: 143.902
 
 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.