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PUBCHEM-ZINC05885186

 MMsINC code: MMs03428534
Type: Neutral
Formula: C20H21ClN2O
SMILES:   Clc1ccc(cc1)C(C(n1ccnc1)c1ccc(OC)cc1)CC
InChI:   InChI=1/C20H21ClN2O/c1-3-19(15-4-8-17(21)9-5-15)20(23-13-12-22-14-23)16-6-10-18(24-2)11-7-16/h4-14,19-20H,3H2,1-2H3/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=90.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.854 g/mol  logS: -4.98204  SlogP: 5.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241153  Sterimol/B1: 2.43952  Sterimol/B2: 5.6364  Sterimol/B3: 7.25148
  Sterimol/B4: 7.35572  Sterimol/L: 14.2076 
 
 Surface and Volume Properties
  Accessible surface: 582.485  Positive charged surface: 368.934  Negative charged surface: 213.55  Volume: 337.875
  Hydrophobic surface: 517.843  Hydrophilic surface: 64.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.