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CHEMBRIDGE-ZINC01071214

 MMsINC code: MMs00658277
Type: Neutral
Formula: C23H22ClN3O3
SMILES:   Clc1cc2c(N(CCc3ccccc3)C(=O)C2(O)CC(=O)c2c(n[nH]c2C)C)cc1
InChI:   InChI=1/C23H22ClN3O3/c1-14-21(15(2)26-25-14)20(28)13-23(30)18-12-17(24)8-9-19(18)27(22(23)29)11-10-16-6-4-3-5-7-16/h3-9,12,30H,10-11,13H2,1-2H3,(H,25,26)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.9 g/mol  logS: -5.00849  SlogP: 4.04131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759243  Sterimol/B1: 2.54849  Sterimol/B2: 5.06448  Sterimol/B3: 5.7908
  Sterimol/B4: 8.3382  Sterimol/L: 17.8039 
 
 Surface and Volume Properties
  Accessible surface: 682.853  Positive charged surface: 352.497  Negative charged surface: 330.357  Volume: 392.625
  Hydrophobic surface: 557.468  Hydrophilic surface: 125.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.