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CHEMBRIDGE-ZINC00632206

 MMsINC code: MMs00637037
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(c1c([nH]nc1C)-c1cc(CC)c(OC(C)C)cc1O)c1ccccc1
InChI:   InChI=1/C21H24N2O3/c1-5-15-11-17(18(24)12-19(15)25-13(2)3)20-21(14(4)22-23-20)26-16-9-7-6-8-10-16/h6-13,24H,5H2,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=98.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -5.33074  SlogP: 5.23259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232564  Sterimol/B1: 2.44002  Sterimol/B2: 4.00709  Sterimol/B3: 6.97822
  Sterimol/B4: 7.26925  Sterimol/L: 14.7516 
 
 Surface and Volume Properties
  Accessible surface: 643.669  Positive charged surface: 426.153  Negative charged surface: 217.516  Volume: 354.125
  Hydrophobic surface: 485.803  Hydrophilic surface: 157.866
 
 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.