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CHEMSTAR-ZINC04209468

 MMsINC code: MMs01111729
Type: Neutral
Formula: C24H20Br2N2O3
SMILES:   Brc1cc(cc(Br)c1OCC=C)\C=N/NC(=O)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H20Br2N2O3/c1-2-13-31-22-20(25)14-17(15-21(22)26)16-27-28-23(29)24(30,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-12,14-16,30H,1,13H2,(H,28,29)/b27-16-

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Potential Energy
Epot(MMFF94)=178.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.243 g/mol  logS: -7.8309  SlogP: 5.4741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836867  Sterimol/B1: 3.56987  Sterimol/B2: 3.73647  Sterimol/B3: 4.73329
  Sterimol/B4: 8.25885  Sterimol/L: 18.7304 
 
 Surface and Volume Properties
  Accessible surface: 699.997  Positive charged surface: 350.774  Negative charged surface: 349.222  Volume: 437.5
  Hydrophobic surface: 552.102  Hydrophilic surface: 147.895
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.