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NCID-ZINC01626575

 MMsINC code: MMs02273022
Type: Neutral
Formula: C20H20N2O3
SMILES:   O=C1N(Cc2ccccc2)C(=CN1Cc1ccccc1)C(OCC)=O
InChI:   InChI=1/C20H20N2O3/c1-2-25-19(23)18-15-21(13-16-9-5-3-6-10-16)20(24)22(18)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=72.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.15049  SlogP: 4.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847542  Sterimol/B1: 2.24729  Sterimol/B2: 3.65628  Sterimol/B3: 3.91784
  Sterimol/B4: 11.3904  Sterimol/L: 15.3953 
 
 Surface and Volume Properties
  Accessible surface: 613.795  Positive charged surface: 387.144  Negative charged surface: 226.651  Volume: 334.75
  Hydrophobic surface: 524.999  Hydrophilic surface: 88.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.