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PUBCHEM-ZINC06655798

 MMsINC code: MMs03835528
Type: Neutral
Formula: C21H25BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C)c(OCCCCCC)cc1
InChI:   InChI=1/C21H25BrN2O2/c1-3-4-5-6-13-26-20-12-11-19(22)14-18(20)15-23-24-21(25)17-9-7-16(2)8-10-17/h7-12,14-15H,3-6,13H2,1-2H3,(H,24,25)/b23-15+

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Potential Energy
Epot(MMFF94)=95.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.347 g/mol  logS: -7.22748  SlogP: 5.48052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127892  Sterimol/B1: 2.13999  Sterimol/B2: 2.37937  Sterimol/B3: 2.50984
  Sterimol/B4: 15.1749  Sterimol/L: 16.3135 
 
 Surface and Volume Properties
  Accessible surface: 709.259  Positive charged surface: 426.716  Negative charged surface: 282.543  Volume: 383.875
  Hydrophobic surface: 627.361  Hydrophilic surface: 81.898
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.