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PUBCHEM-ZINC05547922

 MMsINC code: MMs03303893
Type: Neutral
Formula: C20H21BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(ccc2)C)c(OC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C20H21BrN2O3/c1-13-6-5-7-14(10-13)18(24)23-22-12-15-11-16(21)8-9-17(15)26-19(25)20(2,3)4/h5-12H,1-4H3,(H,23,24)/b22-12+

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Potential Energy
Epot(MMFF94)=130.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.303 g/mol  logS: -6.06129  SlogP: 4.47292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320435  Sterimol/B1: 3.28665  Sterimol/B2: 3.66311  Sterimol/B3: 4.87136
  Sterimol/B4: 7.94923  Sterimol/L: 17.1576 
 
 Surface and Volume Properties
  Accessible surface: 652.626  Positive charged surface: 357.063  Negative charged surface: 295.563  Volume: 367.25
  Hydrophobic surface: 544.753  Hydrophilic surface: 107.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.