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PUBCHEM-ZINC02543957

 MMsINC code: MMs02897896
Type: Neutral
Formula: C23H19BrN2O5
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(OC)ccc2)c(OC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H19BrN2O5/c1-29-19-9-6-15(7-10-19)23(28)31-21-11-8-18(24)12-17(21)14-25-26-22(27)16-4-3-5-20(13-16)30-2/h3-14H,1-2H3,(H,26,27)/b25-14+

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Potential Energy
Epot(MMFF94)=145.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.318 g/mol  logS: -6.84336  SlogP: 4.4494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510396  Sterimol/B1: 2.18321  Sterimol/B2: 2.29912  Sterimol/B3: 4.9453
  Sterimol/B4: 11.3515  Sterimol/L: 19.2049 
 
 Surface and Volume Properties
  Accessible surface: 712.507  Positive charged surface: 417.069  Negative charged surface: 295.439  Volume: 405.625
  Hydrophobic surface: 622.784  Hydrophilic surface: 89.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.