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IBS-ZINC02390085

 MMsINC code: MMs01848932
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1ccccc1-c1nc(on1)-c1ccccc1C(=O)NC1CCCCC1
InChI:   InChI=1/C21H20ClN3O2/c22-18-13-7-6-12-17(18)19-24-21(27-25-19)16-11-5-4-10-15(16)20(26)23-14-8-2-1-3-9-14/h4-7,10-14H,1-3,8-9H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=93.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -8.38913  SlogP: 5.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06279  Sterimol/B1: 2.47487  Sterimol/B2: 3.09581  Sterimol/B3: 4.06365
  Sterimol/B4: 10.098  Sterimol/L: 16.4796 
 
 Surface and Volume Properties
  Accessible surface: 639.287  Positive charged surface: 379.404  Negative charged surface: 259.883  Volume: 352.625
  Hydrophobic surface: 584.345  Hydrophilic surface: 54.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.