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ENAMINE-ZINC03346453

 MMsINC code: MMs01386629
Type: Neutral
Formula: C18H16N2O2
SMILES:   O(C)c1ccccc1-c1nn(cc1C=O)Cc1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-22-17-10-6-5-9-16(17)18-15(13-21)12-20(19-18)11-14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3

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Potential Energy
Epot(MMFF94)=86.84 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: 0.0986629  Sterimol/B1: 2.03908  Sterimol/B2: 2.89246  Sterimol/B3: 4.42635
  Sterimol/B4: 9.09646  Sterimol/L: 13.5834 
 
 Surface and Volume Properties
  Accessible surface: 536.264  Positive charged surface: 343.319  Negative charged surface: 192.945  Volume: 292.25
  Hydrophobic surface: 439.373  Hydrophilic surface: 96.891
 
 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.