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PUBCHEM-ZINC02532234

 MMsINC code: MMs02895747
Type: Neutral
Formula: C22H17BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(O)cc2)c(OC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C22H17BrN2O4/c1-14-4-2-3-5-19(14)22(28)29-20-11-8-17(23)12-16(20)13-24-25-21(27)15-6-9-18(26)10-7-15/h2-13,26H,1H3,(H,25,27)/b24-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.292 g/mol  logS: -6.85457  SlogP: 4.44622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105693  Sterimol/B1: 2.06812  Sterimol/B2: 3.87029  Sterimol/B3: 6.43454
  Sterimol/B4: 8.79123  Sterimol/L: 17.5873 
 
 Surface and Volume Properties
  Accessible surface: 664.798  Positive charged surface: 344.814  Negative charged surface: 319.984  Volume: 381.125
  Hydrophobic surface: 554.56  Hydrophilic surface: 110.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.