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CHEMBRIDGE-ZINC04725430

 MMsINC code: MMs00780605
Type: Neutral
Formula: C17H21ClN2O
SMILES:   Clc1cc(NC(=O)NC23CC4CC(C2)CC(C3)C4)ccc1
InChI:   InChI=1/C17H21ClN2O/c18-14-2-1-3-15(7-14)19-16(21)20-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H2,19,20,21)/t11-,12+,13-,17-

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Potential Energy
Epot(MMFF94)=47.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.821 g/mol  logS: -4.98896  SlogP: 4.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930076  Sterimol/B1: 2.55231  Sterimol/B2: 3.45798  Sterimol/B3: 4.35713
  Sterimol/B4: 5.5349  Sterimol/L: 15.6435 
 
 Surface and Volume Properties
  Accessible surface: 518.768  Positive charged surface: 335.549  Negative charged surface: 183.219  Volume: 287.375
  Hydrophobic surface: 471.362  Hydrophilic surface: 47.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.