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CHEMBRIDGE-ZINC00239716

 MMsINC code: MMs00597544
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(c1c(nn(C)c1C)-c1ccc(OCC)cc1O)c1ccccc1
InChI:   InChI=1/C19H20N2O3/c1-4-23-15-10-11-16(17(22)12-15)18-19(13(2)21(3)20-18)24-14-8-6-5-7-9-14/h5-12,22H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=98.9239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.22185  SlogP: 4.65132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856468  Sterimol/B1: 3.26772  Sterimol/B2: 4.48958  Sterimol/B3: 5.2163
  Sterimol/B4: 6.79988  Sterimol/L: 15.3258 
 
 Surface and Volume Properties
  Accessible surface: 592.662  Positive charged surface: 403.424  Negative charged surface: 189.239  Volume: 318.875
  Hydrophobic surface: 507.931  Hydrophilic surface: 84.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.