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PUBCHEM-ZINC05724512

 MMsINC code: MMs03359944
Type: Neutral
Formula: C21H19N3O
SMILES:   O=C(Nc1n(Cc2ccccc2)c(C)c(C)c1C#N)c1ccccc1
InChI:   InChI=1/C21H19N3O/c1-15-16(2)24(14-17-9-5-3-6-10-17)20(19(15)13-22)23-21(25)18-11-7-4-8-12-18/h3-12H,14H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=107.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -4.59605  SlogP: 4.54362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725161  Sterimol/B1: 2.28044  Sterimol/B2: 2.90406  Sterimol/B3: 4.54659
  Sterimol/B4: 9.71941  Sterimol/L: 14.7094 
 
 Surface and Volume Properties
  Accessible surface: 584.904  Positive charged surface: 312.542  Negative charged surface: 272.362  Volume: 334.75
  Hydrophobic surface: 493.099  Hydrophilic surface: 91.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.