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CHEMBRIDGE-ZINC02902121

 MMsINC code: MMs00739361
Type: Neutral
Formula: C14H17ClN2O
SMILES:   Clc1cccc(C)c1OCCCCn1ccnc1
InChI:   InChI=1/C14H17ClN2O/c1-12-5-4-6-13(15)14(12)18-10-3-2-8-17-9-7-16-11-17/h4-7,9,11H,2-3,8,10H2,1H3

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Potential Energy
Epot(MMFF94)=44.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.756 g/mol  logS: -3.02613  SlogP: 3.97052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499819  Sterimol/B1: 2.20773  Sterimol/B2: 3.11285  Sterimol/B3: 3.31471
  Sterimol/B4: 7.18447  Sterimol/L: 16.1704 
 
 Surface and Volume Properties
  Accessible surface: 516.923  Positive charged surface: 330.065  Negative charged surface: 186.858  Volume: 261.375
  Hydrophobic surface: 475.263  Hydrophilic surface: 41.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.