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CHEMBLOCK-ZINC04401925

 MMsINC code: MMs00550014
Type: Neutral
Formula: C20H18N2
SMILES:   N(/Nc1ccccc1)=C(\C)/c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H18N2/c1-16(21-22-20-10-6-3-7-11-20)17-12-14-19(15-13-17)18-8-4-2-5-9-18/h2-15,22H,1H3/b21-16+

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Potential Energy
Epot(MMFF94)=107.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.378 g/mol  logS: -5.73945  SlogP: 5.1897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00187085  Sterimol/B1: 2.03854  Sterimol/B2: 2.10406  Sterimol/B3: 2.51216
  Sterimol/B4: 7.72479  Sterimol/L: 18.8079 
 
 Surface and Volume Properties
  Accessible surface: 560.987  Positive charged surface: 281.231  Negative charged surface: 269.135  Volume: 301.75
  Hydrophobic surface: 539.925  Hydrophilic surface: 21.062
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.