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COMGENEX-ZINC06689889

 MMsINC code: MMs01185077
Type: Neutral
Formula: C19H24ClN3O
SMILES:   Clc1ccccc1Cn1ccnc1CN(C(=O)CC(C)C)CC=C
InChI:   InChI=1/C19H24ClN3O/c1-4-10-23(19(24)12-15(2)3)14-18-21-9-11-22(18)13-16-7-5-6-8-17(16)20/h4-9,11,15H,1,10,12-14H2,2-3H3

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Potential Energy
Epot(MMFF94)=60.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.874 g/mol  logS: -3.99306  SlogP: 4.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106866  Sterimol/B1: 3.57472  Sterimol/B2: 5.45482  Sterimol/B3: 5.62173
  Sterimol/B4: 6.08182  Sterimol/L: 16.9172 
 
 Surface and Volume Properties
  Accessible surface: 604.42  Positive charged surface: 369.636  Negative charged surface: 234.784  Volume: 346.625
  Hydrophobic surface: 469.314  Hydrophilic surface: 135.106
 
 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.