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ASINEX-ZINC00845971

 MMsINC code: MMs00190022
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1ccc(NC(=O)C2=Cc3c(OC2=O)cc(N(CC)CC)cc3)cc1
InChI:   InChI=1/C20H19ClN2O3/c1-3-23(4-2)16-10-5-13-11-17(20(25)26-18(13)12-16)19(24)22-15-8-6-14(21)7-9-15/h5-12H,3-4H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -6.09314  SlogP: 4.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179466  Sterimol/B1: 2.28097  Sterimol/B2: 2.50262  Sterimol/B3: 3.46875
  Sterimol/B4: 6.63487  Sterimol/L: 20.1925 
 
 Surface and Volume Properties
  Accessible surface: 624.434  Positive charged surface: 337.259  Negative charged surface: 287.175  Volume: 342.75
  Hydrophobic surface: 474.071  Hydrophilic surface: 150.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.