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ENAMINE-ZINC05446724

 MMsINC code: MMs01614803
Type: Neutral
Formula: C20H20N2O3
SMILES:   O=C1C/C(=N\Nc2ccccc2)/CC(C1C(OC)=O)c1ccccc1
InChI:   InChI=1/C20H20N2O3/c1-25-20(24)19-17(14-8-4-2-5-9-14)12-16(13-18(19)23)22-21-15-10-6-3-7-11-15/h2-11,17,19,21H,12-13H2,1H3/b22-16+/t17-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=97.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.65042  SlogP: 3.3904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087196  Sterimol/B1: 2.25564  Sterimol/B2: 2.35096  Sterimol/B3: 5.70709
  Sterimol/B4: 8.31678  Sterimol/L: 15.7182 
 
 Surface and Volume Properties
  Accessible surface: 594.563  Positive charged surface: 361.224  Negative charged surface: 233.34  Volume: 325.625
  Hydrophobic surface: 519.429  Hydrophilic surface: 75.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.