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NCID-ZINC01574237

 MMsINC code: MMs02233458
Type: Neutral
Formula: C21H18N2O
SMILES:   O=C1NC(CCc2ccccc2)=C(C=C1C#N)Cc1ccccc1
InChI:   InChI=1/C21H18N2O/c22-15-19-14-18(13-17-9-5-2-6-10-17)20(23-21(19)24)12-11-16-7-3-1-4-8-16/h1-10,14H,11-13H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=78.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.388 g/mol  logS: -4.92635  SlogP: 3.69572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104283  Sterimol/B1: 3.38234  Sterimol/B2: 3.66462  Sterimol/B3: 5.09238
  Sterimol/B4: 6.89726  Sterimol/L: 15.011 
 
 Surface and Volume Properties
  Accessible surface: 572.987  Positive charged surface: 304.795  Negative charged surface: 268.192  Volume: 319.875
  Hydrophobic surface: 430.788  Hydrophilic surface: 142.199
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.