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PUBCHEM-ZINC02506300

 MMsINC code: MMs02890325
Type: Neutral
Formula: C20H22Br2N2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2OCCCC)c(OCC)cc1
InChI:   InChI=1/C20H22Br2N2O3/c1-3-5-10-27-18-8-6-15(21)11-14(18)13-23-24-20(25)17-12-16(22)7-9-19(17)26-4-2/h6-9,11-13H,3-5,10H2,1-2H3,(H,24,25)/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.215 g/mol  logS: -7.1911  SlogP: 5.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130613  Sterimol/B1: 2.37774  Sterimol/B2: 2.38987  Sterimol/B3: 2.53482
  Sterimol/B4: 12.225  Sterimol/L: 17.1733 
 
 Surface and Volume Properties
  Accessible surface: 706.547  Positive charged surface: 377.812  Negative charged surface: 328.735  Volume: 399.75
  Hydrophobic surface: 613.626  Hydrophilic surface: 92.921
 
 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.