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CHEMBRIDGE-ZINC02879203

 MMsINC code: MMs00732881
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)-c1ccccc1C(=O)NC1CCCCC1
InChI:   InChI=1/C21H20ClN3O2/c22-15-12-10-14(11-13-15)19-24-21(27-25-19)18-9-5-4-8-17(18)20(26)23-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -8.38913  SlogP: 5.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611846  Sterimol/B1: 2.48174  Sterimol/B2: 3.15258  Sterimol/B3: 3.89597
  Sterimol/B4: 10.0387  Sterimol/L: 17.5963 
 
 Surface and Volume Properties
  Accessible surface: 651.828  Positive charged surface: 371.002  Negative charged surface: 280.825  Volume: 353.625
  Hydrophobic surface: 590.795  Hydrophilic surface: 61.033
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.