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CHEMBRIDGE-ZINC00632214

 MMsINC code: MMs00637038
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(c1c([nH]nc1C)-c1ccc(OC)c(C)c1O)c1ccc(cc1)CCC
InChI:   InChI=1/C21H24N2O3/c1-5-6-15-7-9-16(10-8-15)26-21-14(3)22-23-19(21)17-11-12-18(25-4)13(2)20(17)24/h7-12,24H,5-6H2,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=110.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -5.66546  SlogP: 5.15251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807697  Sterimol/B1: 2.94898  Sterimol/B2: 3.17393  Sterimol/B3: 4.84899
  Sterimol/B4: 8.62014  Sterimol/L: 17.0312 
 
 Surface and Volume Properties
  Accessible surface: 628.353  Positive charged surface: 447.408  Negative charged surface: 180.945  Volume: 354.625
  Hydrophobic surface: 532.406  Hydrophilic surface: 95.947
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.