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ENAMINE-ZINC03257646

 MMsINC code: MMs01334576
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(c1n(nc(C)c1C=O)-c1ccccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C19H18N2O3/c1-3-23-16-9-11-17(12-10-16)24-19-18(13-22)14(2)20-21(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=107.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.32985  SlogP: 4.18422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139727  Sterimol/B1: 2.50875  Sterimol/B2: 5.88858  Sterimol/B3: 5.99743
  Sterimol/B4: 6.92798  Sterimol/L: 14.5093 
 
 Surface and Volume Properties
  Accessible surface: 580.482  Positive charged surface: 346.11  Negative charged surface: 234.373  Volume: 309.5
  Hydrophobic surface: 487.468  Hydrophilic surface: 93.014
 
 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.