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PUBCHEM-ZINC02388529

 MMsINC code: MMs02886808
Type: Neutral
Formula: C22H18Br2N2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2OC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C22H18Br2N2O3/c1-28-20-9-7-17(23)11-16(20)13-25-26-22(27)19-12-18(24)8-10-21(19)29-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,26,27)/b25-13+

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Potential Energy
Epot(MMFF94)=135.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.205 g/mol  logS: -7.58759  SlogP: 5.8295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328192  Sterimol/B1: 3.60802  Sterimol/B2: 3.62867  Sterimol/B3: 3.83862
  Sterimol/B4: 11.4806  Sterimol/L: 17.3978 
 
 Surface and Volume Properties
  Accessible surface: 748.377  Positive charged surface: 367.672  Negative charged surface: 380.705  Volume: 408.125
  Hydrophobic surface: 682.195  Hydrophilic surface: 66.182
 
 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: 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.