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PUBCHEM-ZINC02884847

 MMsINC code: MMs02953748
Type: Neutral
Formula: C17H17BrClN3O3
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)c(N2CCN(CC2)C(=O)C)cc1
InChI:   InChI=1/C17H17BrClN3O3/c1-11(23)21-6-8-22(9-7-21)14-3-2-12(10-13(14)19)20-17(24)15-4-5-16(18)25-15/h2-5,10H,6-9H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.698 g/mol  logS: -5.39257  SlogP: 3.6163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475433  Sterimol/B1: 2.3181  Sterimol/B2: 4.42609  Sterimol/B3: 4.50648
  Sterimol/B4: 5.18335  Sterimol/L: 20.1281 
 
 Surface and Volume Properties
  Accessible surface: 627.402  Positive charged surface: 319.512  Negative charged surface: 307.891  Volume: 341.25
  Hydrophobic surface: 525.967  Hydrophilic surface: 101.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.