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PUBCHEM-ZINC04259730

 MMsINC code: MMs03108365
Type: Neutral
Formula: C25H21BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(OCC=C)cc2)c(OC(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C25H21BrN2O4/c1-3-14-31-22-11-8-18(9-12-22)24(29)28-27-16-20-15-21(26)10-13-23(20)32-25(30)19-6-4-17(2)5-7-19/h3-13,15-16H,1,14H2,2H3,(H,28,29)/b27-16+

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Potential Energy
Epot(MMFF94)=142.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.357 g/mol  logS: -7.76313  SlogP: 5.30542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343396  Sterimol/B1: 2.2344  Sterimol/B2: 3.41195  Sterimol/B3: 4.0097
  Sterimol/B4: 13.3652  Sterimol/L: 20.5682 
 
 Surface and Volume Properties
  Accessible surface: 759.061  Positive charged surface: 393.881  Negative charged surface: 365.18  Volume: 433.875
  Hydrophobic surface: 619.202  Hydrophilic surface: 139.859
 
 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.