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PUBCHEM-ZINC02553225

 MMsINC code: MMs02900021
Type: Neutral
Formula: C23H19BrN2O4
SMILES:   Brc1ccccc1C(=O)N\N=C\c1ccc(OC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C23H19BrN2O4/c1-2-29-18-13-9-17(10-14-18)23(28)30-19-11-7-16(8-12-19)15-25-26-22(27)20-5-3-4-6-21(20)24/h3-15H,2H2,1H3,(H,26,27)/b25-15+

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Potential Energy
Epot(MMFF94)=143.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.319 g/mol  logS: -7.12019  SlogP: 4.8309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153668  Sterimol/B1: 2.69688  Sterimol/B2: 4.27097  Sterimol/B3: 4.66968
  Sterimol/B4: 5.4583  Sterimol/L: 25.5747 
 
 Surface and Volume Properties
  Accessible surface: 745.423  Positive charged surface: 399.839  Negative charged surface: 345.584  Volume: 400.125
  Hydrophobic surface: 623.146  Hydrophilic surface: 122.277
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.