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PUBCHEM-ZINC02506285

 MMsINC code: MMs02890313
Type: Neutral
Formula: C25H25BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2ccc(OCCCC)cc2)c(OCc2ccccc2)cc1
InChI:   InChI=1/C25H25BrN2O3/c1-2-3-15-30-22-12-9-19(10-13-22)17-27-28-25(29)23-16-21(26)11-14-24(23)31-18-20-7-5-4-6-8-20/h4-14,16-17H,2-3,15,18H2,1H3,(H,28,29)/b27-17+

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Potential Energy
Epot(MMFF94)=125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.39 g/mol  logS: -7.5414  SlogP: 6.2373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178398  Sterimol/B1: 3.61116  Sterimol/B2: 3.62763  Sterimol/B3: 5.52975
  Sterimol/B4: 9.94133  Sterimol/L: 20.6863 
 
 Surface and Volume Properties
  Accessible surface: 813.443  Positive charged surface: 460.584  Negative charged surface: 352.859  Volume: 438.125
  Hydrophobic surface: 709.958  Hydrophilic surface: 103.485
 
 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.