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ENAMINE-ZINC02557884

 MMsINC code: MMs01251865
Type: Neutral
Formula: C18H16N2O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C=O)Cc1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-22-17-9-7-15(8-10-17)18-16(13-21)12-20(19-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3

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Potential Energy
Epot(MMFF94)=83.2963 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: 0.0951389  Sterimol/B1: 3.38529  Sterimol/B2: 3.72552  Sterimol/B3: 4.4
  Sterimol/B4: 7.39362  Sterimol/L: 15.5112 
 
 Surface and Volume Properties
  Accessible surface: 552.776  Positive charged surface: 345.945  Negative charged surface: 206.831  Volume: 289.875
  Hydrophobic surface: 449.754  Hydrophilic surface: 103.022
 
 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.