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PUBCHEM-ZINC05974972

 MMsINC code: MMs03470664
Type: Neutral
Formula: C22H17Cl2N3O
SMILES:   Clc1cc(Cl)ccc1/C(=N\OCc1c2c(ccc1)cccc2)/Cn1ccnc1
InChI:   InChI=1/C22H17Cl2N3O/c23-18-8-9-20(21(24)12-18)22(13-27-11-10-25-15-27)26-28-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-12,15H,13-14H2/b26-22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.304 g/mol  logS: -7.32427  SlogP: 6.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805617  Sterimol/B1: 3.91284  Sterimol/B2: 4.07499  Sterimol/B3: 5.26023
  Sterimol/B4: 8.55936  Sterimol/L: 16.2967 
 
 Surface and Volume Properties
  Accessible surface: 664.897  Positive charged surface: 345.626  Negative charged surface: 308.701  Volume: 374
  Hydrophobic surface: 620.495  Hydrophilic surface: 44.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.