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PUBCHEM-ZINC06545759

 MMsINC code: MMs03789177
Type: Neutral
Formula: C21H17FN2O
SMILES:   Fc1ccccc1/C(=C\c1cc(n(c1C)-c1ccc(O)cc1)C)/C#N
InChI:   InChI=1/C21H17FN2O/c1-14-11-16(12-17(13-23)20-5-3-4-6-21(20)22)15(2)24(14)18-7-9-19(25)10-8-18/h3-12,25H,1-2H3/b17-12-

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Potential Energy
Epot(MMFF94)=109.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.378 g/mol  logS: -4.74002  SlogP: 5.00302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942056  Sterimol/B1: 2.46691  Sterimol/B2: 2.55971  Sterimol/B3: 4.8358
  Sterimol/B4: 7.82206  Sterimol/L: 15.2961 
 
 Surface and Volume Properties
  Accessible surface: 576.552  Positive charged surface: 314.028  Negative charged surface: 262.524  Volume: 323.875
  Hydrophobic surface: 442.079  Hydrophilic surface: 134.473
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.