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ENAMINE-ZINC05173229

 MMsINC code: MMs01594967
Type: Neutral
Formula: C18H14N2O2
SMILES:   O1C(=N\C(=C\2/Nc3c(CC/2)cccc3)\C1=O)c1ccccc1
InChI:   InChI=1/C18H14N2O2/c21-18-16(20-17(22-18)13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)19-15/h1-9,19H,10-11H2/b16-15+

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Potential Energy
Epot(MMFF94)=84.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -5.01125  SlogP: 3.25987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235017  Sterimol/B1: 2.53443  Sterimol/B2: 3.6546  Sterimol/B3: 3.8042
  Sterimol/B4: 5.32107  Sterimol/L: 17.1119 
 
 Surface and Volume Properties
  Accessible surface: 526.471  Positive charged surface: 296.433  Negative charged surface: 230.038  Volume: 279.125
  Hydrophobic surface: 442.607  Hydrophilic surface: 83.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.