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IBS-ZINC06664981

 MMsINC code: MMs01964015
Type: Neutral
Formula: C20H20ClN3O
SMILES:   Clc1ccc(cc1)CC(=O)NCCc1[nH]c(nc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H20ClN3O/c1-14-2-6-16(7-3-14)20-23-13-18(24-20)10-11-22-19(25)12-15-4-8-17(21)9-5-15/h2-9,13H,10-12H2,1H3,(H,22,25)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.853 g/mol  logS: -6.07286  SlogP: 3.93986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418788  Sterimol/B1: 3.02321  Sterimol/B2: 3.74132  Sterimol/B3: 3.78909
  Sterimol/B4: 6.4582  Sterimol/L: 21.5152 
 
 Surface and Volume Properties
  Accessible surface: 660.794  Positive charged surface: 398.216  Negative charged surface: 262.578  Volume: 345
  Hydrophobic surface: 587.441  Hydrophilic surface: 73.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.