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CHEMDIV-ZINC06836165

 MMsINC code: MMs01045193
Type: Neutral
Formula: C18H16N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N(CC=C)c1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-2-12-20(14-8-4-3-5-9-14)18(21)13-16-15-10-6-7-11-17(15)22-19-16/h2-11H,1,12-13H2

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Potential Energy
Epot(MMFF94)=82.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.45253  SlogP: 3.58947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140004  Sterimol/B1: 2.28224  Sterimol/B2: 3.62265  Sterimol/B3: 4.26705
  Sterimol/B4: 8.50661  Sterimol/L: 14.6205 
 
 Surface and Volume Properties
  Accessible surface: 535.961  Positive charged surface: 286.639  Negative charged surface: 246.202  Volume: 289.75
  Hydrophobic surface: 442.901  Hydrophilic surface: 93.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.