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NCID-ZINC05664121

 MMsINC code: MMs02484893
Type: Neutral
Formula: C17H18N2
SMILES:   N(/Nc1ccccc1)=C(\C=C\c1ccccc1)/CC
InChI:   InChI=1/C17H18N2/c1-2-16(14-13-15-9-5-3-6-10-15)18-19-17-11-7-4-8-12-17/h3-14,19H,2H2,1H3/b14-13+,18-16-

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Potential Energy
Epot(MMFF94)=84.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -4.02066  SlogP: 4.5779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171199  Sterimol/B1: 2.08241  Sterimol/B2: 2.52481  Sterimol/B3: 3.4372
  Sterimol/B4: 8.63431  Sterimol/L: 16.3775 
 
 Surface and Volume Properties
  Accessible surface: 538.587  Positive charged surface: 301.881  Negative charged surface: 236.705  Volume: 273.125
  Hydrophobic surface: 498.767  Hydrophilic surface: 39.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.