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CHEMBRIDGE-ZINC01066131

 MMsINC code: MMs00657016
Type: Neutral
Formula: C17H16Cl2N2O
SMILES:   Clc1c(OCCn2c3cc(C)c(cc3nc2)C)cccc1Cl
InChI:   InChI=1/C17H16Cl2N2O/c1-11-8-14-15(9-12(11)2)21(10-20-14)6-7-22-16-5-3-4-13(18)17(16)19/h3-5,8-10H,6-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=70.8158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.234 g/mol  logS: -5.95973  SlogP: 5.30534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881227  Sterimol/B1: 3.51999  Sterimol/B2: 3.53064  Sterimol/B3: 5.24481
  Sterimol/B4: 6.34452  Sterimol/L: 17.2309 
 
 Surface and Volume Properties
  Accessible surface: 580.373  Positive charged surface: 302.172  Negative charged surface: 278.201  Volume: 307.625
  Hydrophobic surface: 549.215  Hydrophilic surface: 31.158
 
 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.