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CHEMBRIDGE-ZINC01146718

 MMsINC code: MMs00671488
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc2nn(nc2cc1C)-c1ccc(OCC)cc1
InChI:   InChI=1/C22H19ClN4O2/c1-3-29-18-10-8-17(9-11-18)27-25-20-12-14(2)19(13-21(20)26-27)24-22(28)15-4-6-16(23)7-5-15/h4-13H,3H2,1-2H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -6.11687  SlogP: 5.03332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00627224  Sterimol/B1: 2.62145  Sterimol/B2: 2.6407  Sterimol/B3: 4.18638
  Sterimol/B4: 6.47043  Sterimol/L: 23.9266 
 
 Surface and Volume Properties
  Accessible surface: 692.291  Positive charged surface: 361.162  Negative charged surface: 331.129  Volume: 373
  Hydrophobic surface: 587.125  Hydrophilic surface: 105.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.