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PUBCHEM-ZINC03139313

 MMsINC code: MMs03000543
Type: Neutral
Formula: C24H17BrN2O2
SMILES:   Brc1ccc(cc1)-c1nc(cc(Oc2ccc(cc2)C(=O)C)n1)-c1ccccc1
InChI:   InChI=1/C24H17BrN2O2/c1-16(28)17-9-13-21(14-10-17)29-23-15-22(18-5-3-2-4-6-18)26-24(27-23)19-7-11-20(25)12-8-19/h2-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.316 g/mol  logS: -8.86521  SlogP: 6.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359805  Sterimol/B1: 2.72064  Sterimol/B2: 4.03426  Sterimol/B3: 4.53099
  Sterimol/B4: 9.88951  Sterimol/L: 18.7198 
 
 Surface and Volume Properties
  Accessible surface: 677.775  Positive charged surface: 307.785  Negative charged surface: 361.382  Volume: 388.75
  Hydrophobic surface: 610.666  Hydrophilic surface: 67.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.