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PUBCHEM-ZINC04372661

 MMsINC code: MMs03117173
Type: Neutral
Formula: C22H17BrN2O4
SMILES:   Brc1cc(ccc1)C(Oc1ccc(cc1)\C=N\NC(=O)c1ccc(OC)cc1)=O
InChI:   InChI=1/C22H17BrN2O4/c1-28-19-11-7-16(8-12-19)21(26)25-24-14-15-5-9-20(10-6-15)29-22(27)17-3-2-4-18(23)13-17/h2-14H,1H3,(H,25,26)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.292 g/mol  logS: -6.79298  SlogP: 4.4408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016071  Sterimol/B1: 2.7387  Sterimol/B2: 3.63924  Sterimol/B3: 4.43793
  Sterimol/B4: 5.57789  Sterimol/L: 24.6352 
 
 Surface and Volume Properties
  Accessible surface: 727.791  Positive charged surface: 377.603  Negative charged surface: 350.188  Volume: 384.375
  Hydrophobic surface: 609.806  Hydrophilic surface: 117.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.