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ENAMINE-ZINC03356929

 MMsINC code: MMs01393302
Type: Neutral
Formula: C18H16N2O2
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1C=O)Cc1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-22-17-9-5-8-15(10-17)18-16(13-21)12-20(19-18)11-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3

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Potential Energy
Epot(MMFF94)=82.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -3.9345  SlogP: 3.6859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0959149  Sterimol/B1: 2.9533  Sterimol/B2: 3.41092  Sterimol/B3: 4.29995
  Sterimol/B4: 8.78677  Sterimol/L: 14.5323 
 
 Surface and Volume Properties
  Accessible surface: 559.734  Positive charged surface: 349.657  Negative charged surface: 210.077  Volume: 292.5
  Hydrophobic surface: 453.725  Hydrophilic surface: 106.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.