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ASINEX-ZINC00779035

 MMsINC code: MMs00158969
Type: Tautomer
Formula: C20H19ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CC(C)C)C(=O)C1=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/h3-10,12,16-17H,11H2,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -3.96784  SlogP: 3.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159593  Sterimol/B1: 3.92092  Sterimol/B2: 4.04032  Sterimol/B3: 4.43692
  Sterimol/B4: 6.60791  Sterimol/L: 15.5516 
 
 Surface and Volume Properties
  Accessible surface: 570.284  Positive charged surface: 309.868  Negative charged surface: 260.416  Volume: 341.125
  Hydrophobic surface: 426.51  Hydrophilic surface: 143.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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