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CHEMBRIDGE-ZINC02464388

 MMsINC code: MMs00709600
Type: Neutral
Formula: C22H18ClN5O
SMILES:   Clc1nc(nc(n1)Nc1ccc(OC)cc1)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H18ClN5O/c1-29-19-14-12-16(13-15-19)24-21-25-20(23)26-22(27-21)28(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H,24,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.873 g/mol  logS: -8.23554  SlogP: 5.747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592584  Sterimol/B1: 3.15398  Sterimol/B2: 4.06291  Sterimol/B3: 4.44233
  Sterimol/B4: 7.64915  Sterimol/L: 17.9018 
 
 Surface and Volume Properties
  Accessible surface: 680.415  Positive charged surface: 389.292  Negative charged surface: 291.123  Volume: 377.5
  Hydrophobic surface: 616.911  Hydrophilic surface: 63.504
 
 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.