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PUBCHEM-ZINC02544350

 MMsINC code: MMs02898260
Type: Neutral
Formula: C22H17BrN2O4
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\c1cc(OC(=O)c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C22H17BrN2O4/c1-28-19-11-7-17(8-12-19)22(27)29-20-4-2-3-15(13-20)14-24-25-21(26)16-5-9-18(23)10-6-16/h2-14H,1H3,(H,25,26)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.057 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: 0.0203335  Sterimol/B1: 2.37695  Sterimol/B2: 3.05007  Sterimol/B3: 4.70959
  Sterimol/B4: 8.16387  Sterimol/L: 24.0947 
 
 Surface and Volume Properties
  Accessible surface: 730.81  Positive charged surface: 380.492  Negative charged surface: 350.317  Volume: 385.875
  Hydrophobic surface: 612.233  Hydrophilic surface: 118.577
 
 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.