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PUBCHEM-ZINC02552976

 MMsINC code: MMs02899907
Type: Neutral
Formula: C23H19BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)Cc2ccccc2)c(OC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H19BrN2O4/c1-29-20-10-7-17(8-11-20)23(28)30-21-12-9-19(24)14-18(21)15-25-26-22(27)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H,26,27)/b25-15+

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Potential Energy
Epot(MMFF94)=136.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.319 g/mol  logS: -6.85445  SlogP: 4.36967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878386  Sterimol/B1: 2.23504  Sterimol/B2: 2.95122  Sterimol/B3: 4.99504
  Sterimol/B4: 8.82479  Sterimol/L: 18.2838 
 
 Surface and Volume Properties
  Accessible surface: 664.897  Positive charged surface: 392.334  Negative charged surface: 272.563  Volume: 400.75
  Hydrophobic surface: 584.052  Hydrophilic surface: 80.845
 
 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.