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CHEMBRIDGE-ZINC04820385

 MMsINC code: MMs00792617
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)-c1ccccc1C(=O)NC1CCCC1
InChI:   InChI=1/C20H18ClN3O2/c21-14-11-9-13(10-12-14)18-23-20(26-24-18)17-8-4-3-7-16(17)19(25)22-15-5-1-2-6-15/h3-4,7-12,15H,1-2,5-6H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=91.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -7.87391  SlogP: 4.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556832  Sterimol/B1: 2.52664  Sterimol/B2: 3.07187  Sterimol/B3: 4.05584
  Sterimol/B4: 9.22155  Sterimol/L: 18.2968 
 
 Surface and Volume Properties
  Accessible surface: 634.704  Positive charged surface: 345.624  Negative charged surface: 289.08  Volume: 338.75
  Hydrophobic surface: 575.926  Hydrophilic surface: 58.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.