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KEYORGANICS-ZINC01388798

 MMsINC code: MMs02098209
Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1n(nc(-c2ccccc2)c1COCc1ccc(OC)cc1)C
InChI:   InChI=1/C19H19ClN2O2/c1-22-19(20)17(18(21-22)15-6-4-3-5-7-15)13-24-12-14-8-10-16(23-2)11-9-14/h3-11H,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=78.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -5.09014  SlogP: 5.3579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081139  Sterimol/B1: 2.19171  Sterimol/B2: 2.50415  Sterimol/B3: 5.16819
  Sterimol/B4: 10.2118  Sterimol/L: 16.4248 
 
 Surface and Volume Properties
  Accessible surface: 606.317  Positive charged surface: 374.273  Negative charged surface: 232.045  Volume: 329.875
  Hydrophobic surface: 560.202  Hydrophilic surface: 46.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.