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CHEMBRIDGE-ZINC01005813

 MMsINC code: MMs00651712
Type: Neutral
Formula: C15H14BrClN2O2
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)c(N2CCCC2)cc1
InChI:   InChI=1/C15H14BrClN2O2/c16-14-6-5-13(21-14)15(20)18-10-3-4-12(11(17)9-10)19-7-1-2-8-19/h3-6,9H,1-2,7-8H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.646 g/mol  logS: -5.72217  SlogP: 4.548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406011  Sterimol/B1: 2.8836  Sterimol/B2: 3.46683  Sterimol/B3: 3.79068
  Sterimol/B4: 5.70563  Sterimol/L: 17.5496 
 
 Surface and Volume Properties
  Accessible surface: 567.287  Positive charged surface: 281.435  Negative charged surface: 285.851  Volume: 294.875
  Hydrophobic surface: 498.838  Hydrophilic surface: 68.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.