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ASINEX-ZINC00779035

 MMsINC code: MMs00158970
Type: Tautomer
Formula: C20H19ClN2O3
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CC(C)C)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C20H19ClN2O3/c1-12(2)11-23-17(14-4-3-9-22-10-14)16(19(25)20(23)26)18(24)13-5-7-15(21)8-6-13/h3-10,12,17,24H,11H2,1-2H3/b18-16-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -4.0695  SlogP: 3.9082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245451  Sterimol/B1: 3.85085  Sterimol/B2: 4.53492  Sterimol/B3: 5.77124
  Sterimol/B4: 5.81748  Sterimol/L: 13.9335 
 
 Surface and Volume Properties
  Accessible surface: 568.611  Positive charged surface: 323.032  Negative charged surface: 245.579  Volume: 341.25
  Hydrophobic surface: 411.896  Hydrophilic surface: 156.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00158966
ASINEX-ZINC00779035