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PUBCHEM-ZINC02531535

 MMsINC code: MMs02895126
Type: Neutral
Formula: C25H23BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(OCCC)cc2)c(OC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C25H23BrN2O4/c1-3-13-31-22-10-7-18(8-11-22)24(29)28-27-16-20-15-21(26)9-12-23(20)32-25(30)19-6-4-5-17(2)14-19/h4-12,14-16H,3,13H2,1-2H3,(H,28,29)/b27-16+

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Potential Energy
Epot(MMFF94)=137.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.373 g/mol  logS: -7.79588  SlogP: 5.52942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044385  Sterimol/B1: 3.63218  Sterimol/B2: 4.6679  Sterimol/B3: 6.58111
  Sterimol/B4: 8.79023  Sterimol/L: 20.4246 
 
 Surface and Volume Properties
  Accessible surface: 769.961  Positive charged surface: 432.87  Negative charged surface: 337.091  Volume: 438
  Hydrophobic surface: 671.859  Hydrophilic surface: 98.102
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.