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CHEMBRIDGE-ZINC04502152

 MMsINC code: MMs00770415
Type: Neutral
Formula: C21H18ClN3O2
SMILES:   Clc1ccccc1Cc1cc(\C=N/NC(=O)c2ccc(nc2)C)c(O)cc1
InChI:   InChI=1/C21H18ClN3O2/c1-14-6-8-17(12-23-14)21(27)25-24-13-18-11-15(7-9-20(18)26)10-16-4-2-3-5-19(16)22/h2-9,11-13,26H,10H2,1H3,(H,25,27)/b24-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.847 g/mol  logS: -4.76867  SlogP: 4.10369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174097  Sterimol/B1: 2.53397  Sterimol/B2: 3.0596  Sterimol/B3: 6.05828
  Sterimol/B4: 8.5817  Sterimol/L: 14.766 
 
 Surface and Volume Properties
  Accessible surface: 608.804  Positive charged surface: 347.173  Negative charged surface: 261.632  Volume: 352.75
  Hydrophobic surface: 477.165  Hydrophilic surface: 131.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.