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PUBCHEM-ZINC06050898

 MMsINC code: MMs03515423
Type: Neutral
Formula: C20H23BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2OCCCCCC)c(O)cc1
InChI:   InChI=1/C20H23BrN2O3/c1-2-3-4-7-12-26-19-9-6-5-8-17(19)20(25)23-22-14-15-13-16(21)10-11-18(15)24/h5-6,8-11,13-14,24H,2-4,7,12H2,1H3,(H,23,25)/b22-14+

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Potential Energy
Epot(MMFF94)=102.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.319 g/mol  logS: -6.39161  SlogP: 4.8777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00839841  Sterimol/B1: 2.3762  Sterimol/B2: 2.39149  Sterimol/B3: 2.56206
  Sterimol/B4: 10.5689  Sterimol/L: 21.8266 
 
 Surface and Volume Properties
  Accessible surface: 708.386  Positive charged surface: 424.905  Negative charged surface: 283.481  Volume: 373.25
  Hydrophobic surface: 585.547  Hydrophilic surface: 122.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.