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CHEMBRIDGE-ZINC00407429

 MMsINC code: MMs00612258
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(c1c[nH]nc1-c1cc(CC)c(OCC)cc1O)c1ccccc1
InChI:   InChI=1/C19H20N2O3/c1-3-13-10-15(16(22)11-17(13)23-4-2)19-18(12-20-21-19)24-14-8-6-5-7-9-14/h5-12,22H,3-4H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=87.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.69014  SlogP: 4.53567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769701  Sterimol/B1: 2.50007  Sterimol/B2: 3.43495  Sterimol/B3: 4.36969
  Sterimol/B4: 8.31625  Sterimol/L: 17.3702 
 
 Surface and Volume Properties
  Accessible surface: 602.061  Positive charged surface: 390.87  Negative charged surface: 211.19  Volume: 320.625
  Hydrophobic surface: 432.388  Hydrophilic surface: 169.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.