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ENAMINE-ZINC03322014

 MMsINC code: MMs01370701
Type: Neutral
Formula: C23H20N2O3
SMILES:   O(C(=O)c1ccc(cc1)C)CC(=O)NN=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H20N2O3/c1-17-12-14-20(15-13-17)23(27)28-16-21(26)24-25-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=138.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -6.48694  SlogP: 3.72062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112841  Sterimol/B1: 2.77836  Sterimol/B2: 2.9584  Sterimol/B3: 4.97319
  Sterimol/B4: 7.51848  Sterimol/L: 20.3658 
 
 Surface and Volume Properties
  Accessible surface: 679.127  Positive charged surface: 377.692  Negative charged surface: 301.435  Volume: 364.5
  Hydrophobic surface: 582.867  Hydrophilic surface: 96.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.