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PUBCHEM-ZINC02506312

 MMsINC code: MMs02890337
Type: Neutral
Formula: C20H18Br2N2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2OCC=C)c(OCC=C)cc1
InChI:   InChI=1/C20H18Br2N2O3/c1-3-9-26-18-7-5-15(21)11-14(18)13-23-24-20(25)17-12-16(22)6-8-19(17)27-10-4-2/h3-8,11-13H,1-2,9-10H2,(H,24,25)/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.183 g/mol  logS: -6.81215  SlogP: 5.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013797  Sterimol/B1: 2.097  Sterimol/B2: 2.1276  Sterimol/B3: 3.55368
  Sterimol/B4: 11.7177  Sterimol/L: 17.1853 
 
 Surface and Volume Properties
  Accessible surface: 705.917  Positive charged surface: 322.212  Negative charged surface: 383.705  Volume: 390
  Hydrophobic surface: 536.522  Hydrophilic surface: 169.395
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.