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PUBCHEM-ZINC02506319

 MMsINC code: MMs02890343
Type: Neutral
Formula: C24H20Br2N2O5
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)c(OCC)cc1
InChI:   InChI=1/C24H20Br2N2O5/c1-3-32-22-11-7-18(26)13-20(22)23(29)28-27-14-16-12-17(25)6-10-21(16)33-24(30)15-4-8-19(31-2)9-5-15/h4-14H,3H2,1-2H3,(H,28,29)/b27-14+

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Potential Energy
Epot(MMFF94)=187.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.241 g/mol  logS: -8.26096  SlogP: 5.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014545  Sterimol/B1: 2.63113  Sterimol/B2: 3.12907  Sterimol/B3: 5.68386
  Sterimol/B4: 10.2999  Sterimol/L: 17.2056 
 
 Surface and Volume Properties
  Accessible surface: 727.54  Positive charged surface: 361.28  Negative charged surface: 366.26  Volume: 450.375
  Hydrophobic surface: 627.583  Hydrophilic surface: 99.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.