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CHEMBRIDGE-ZINC02949300

 MMsINC code: MMs00743096
Type: Neutral
Formula: C20H22N2O4
SMILES:   O(C(=O)C(C(OCC)=O)=CNc1ccc(Nc2ccccc2)cc1)CC
InChI:   InChI=1/C20H22N2O4/c1-3-25-19(23)18(20(24)26-4-2)14-21-15-10-12-17(13-11-15)22-16-8-6-5-7-9-16/h5-14,21-22H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=92.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.55458  SlogP: 3.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016219  Sterimol/B1: 2.82452  Sterimol/B2: 2.9758  Sterimol/B3: 3.20259
  Sterimol/B4: 7.19975  Sterimol/L: 19.1964 
 
 Surface and Volume Properties
  Accessible surface: 653.248  Positive charged surface: 414.237  Negative charged surface: 239.011  Volume: 346.875
  Hydrophobic surface: 521.617  Hydrophilic surface: 131.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.