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PUBCHEM-ZINC02506299

 MMsINC code: MMs02890324
Type: Neutral
Formula: C24H20Br2N2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2OCC=C)c(OCc2ccccc2)cc1
InChI:   InChI=1/C24H20Br2N2O3/c1-2-12-30-22-10-8-19(25)13-18(22)15-27-28-24(29)21-14-20(26)9-11-23(21)31-16-17-6-4-3-5-7-17/h2-11,13-15H,1,12,16H2,(H,28,29)/b27-15+

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Potential Energy
Epot(MMFF94)=139.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.243 g/mol  logS: -8.08382  SlogP: 6.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368137  Sterimol/B1: 2.71355  Sterimol/B2: 2.91467  Sterimol/B3: 4.38512
  Sterimol/B4: 12.6704  Sterimol/L: 17.2675 
 
 Surface and Volume Properties
  Accessible surface: 748.135  Positive charged surface: 348.824  Negative charged surface: 399.312  Volume: 441.375
  Hydrophobic surface: 634.538  Hydrophilic surface: 113.597
 
 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.