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CHEMBRIDGE-ZINC02879698

 MMsINC code: MMs00733098
Type: Neutral
Formula: C22H20BrN3O3
SMILES:   Brc1ccccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2occc2)cc1
InChI:   InChI=1/C22H20BrN3O3/c23-19-5-2-1-4-18(19)21(27)24-16-7-9-17(10-8-16)25-11-13-26(14-12-25)22(28)20-6-3-15-29-20/h1-10,15H,11-14H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.324 g/mol  logS: -6.10756  SlogP: 4.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243559  Sterimol/B1: 2.43791  Sterimol/B2: 2.66798  Sterimol/B3: 4.65753
  Sterimol/B4: 5.94678  Sterimol/L: 21.8268 
 
 Surface and Volume Properties
  Accessible surface: 682.321  Positive charged surface: 369.635  Negative charged surface: 312.686  Volume: 386.625
  Hydrophobic surface: 608.773  Hydrophilic surface: 73.548
 
 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.