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ASINEX-ZINC01327486

 MMsINC code: MMs00235841
Type: Neutral
Formula: C20H20ClN3O4
SMILES:   Clc1cc(NC(=O)N(CC2=Cc3c(NC2=O)cc(OC)cc3)CCO)ccc1
InChI:   InChI=1/C20H20ClN3O4/c1-28-17-6-5-13-9-14(19(26)23-18(13)11-17)12-24(7-8-25)20(27)22-16-4-2-3-15(21)10-16/h2-6,9-11,25H,7-8,12H2,1H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.85 g/mol  logS: -4.53857  SlogP: 3.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814052  Sterimol/B1: 3.53978  Sterimol/B2: 4.18716  Sterimol/B3: 5.019
  Sterimol/B4: 7.54729  Sterimol/L: 16.5947 
 
 Surface and Volume Properties
  Accessible surface: 652.05  Positive charged surface: 410.959  Negative charged surface: 241.091  Volume: 360.625
  Hydrophobic surface: 521.764  Hydrophilic surface: 130.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.