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PUBCHEM-ZINC02543165

 MMsINC code: MMs02897303
Type: Neutral
Formula: C24H21BrN2O5
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(O)cc2)c(OC(=O)c2ccc(OCCC)cc2)cc1
InChI:   InChI=1/C24H21BrN2O5/c1-2-13-31-21-10-5-17(6-11-21)24(30)32-22-12-7-19(25)14-18(22)15-26-27-23(29)16-3-8-20(28)9-4-16/h3-12,14-15,28H,2,13H2,1H3,(H,27,29)/b26-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.345 g/mol  logS: -6.96001  SlogP: 4.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612505  Sterimol/B1: 2.2261  Sterimol/B2: 3.03206  Sterimol/B3: 5.72724
  Sterimol/B4: 11.2089  Sterimol/L: 19.9128 
 
 Surface and Volume Properties
  Accessible surface: 750.757  Positive charged surface: 413.346  Negative charged surface: 337.412  Volume: 425.75
  Hydrophobic surface: 600.77  Hydrophilic surface: 149.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.