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CHEMBRIDGE-ZINC02897861

 MMsINC code: MMs00738174
Type: Neutral
Formula: C17H23ClN2O
SMILES:   Clc1cc(C)c(OCCCCCCn2ccnc2)c(c1)C
InChI:   InChI=1/C17H23ClN2O/c1-14-11-16(18)12-15(2)17(14)21-10-6-4-3-5-8-20-9-7-19-13-20/h7,9,11-13H,3-6,8,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=43.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.837 g/mol  logS: -3.59014  SlogP: 5.05914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388991  Sterimol/B1: 2.24012  Sterimol/B2: 2.84871  Sterimol/B3: 3.98172
  Sterimol/B4: 7.28365  Sterimol/L: 19.7748 
 
 Surface and Volume Properties
  Accessible surface: 606.153  Positive charged surface: 400.713  Negative charged surface: 205.44  Volume: 313.25
  Hydrophobic surface: 564.493  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.