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PUBCHEM-ZINC02542982

 MMsINC code: MMs02897143
Type: Neutral
Formula: C25H23BrN2O5
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(OC)ccc2)c(OC(=O)c2ccc(OCCC)cc2)cc1
InChI:   InChI=1/C25H23BrN2O5/c1-3-13-32-21-10-7-17(8-11-21)25(30)33-23-12-9-20(26)14-19(23)16-27-28-24(29)18-5-4-6-22(15-18)31-2/h4-12,14-16H,3,13H2,1-2H3,(H,28,29)/b27-16+

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Potential Energy
Epot(MMFF94)=143.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.372 g/mol  logS: -7.37234  SlogP: 5.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571267  Sterimol/B1: 2.23421  Sterimol/B2: 2.35691  Sterimol/B3: 5.72393
  Sterimol/B4: 12.0603  Sterimol/L: 19.2904 
 
 Surface and Volume Properties
  Accessible surface: 779.121  Positive charged surface: 457.22  Negative charged surface: 321.902  Volume: 441.875
  Hydrophobic surface: 670.375  Hydrophilic surface: 108.746
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.