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PUBCHEM-ZINC06495189

 MMsINC code: MMs03767789
Type: Neutral
Formula: C20H18N2O
SMILES:   o1c(ccc1-c1ccccc1)-c1cc(ccc1)C=1NC(CN=1)C
InChI:   InChI=1/C20H18N2O/c1-14-13-21-20(22-14)17-9-5-8-16(12-17)19-11-10-18(23-19)15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=76.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.377 g/mol  logS: -6.49084  SlogP: 4.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122135  Sterimol/B1: 2.39829  Sterimol/B2: 3.61428  Sterimol/B3: 3.6233
  Sterimol/B4: 7.49508  Sterimol/L: 17.6216 
 
 Surface and Volume Properties
  Accessible surface: 577.482  Positive charged surface: 349.61  Negative charged surface: 227.872  Volume: 308.75
  Hydrophobic surface: 516.011  Hydrophilic surface: 61.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.