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PUBCHEM-ZINC02892565

 MMsINC code: MMs02955433
Type: Neutral
Formula: C26H19Br2NO2
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(c1ccccc1CC)C3=O
InChI:   InChI=1/C26H19Br2NO2/c1-2-15-9-3-8-14-20(15)29-23(30)21-22(24(29)31)26(28)17-11-5-4-10-16(17)25(21,27)18-12-6-7-13-19(18)26/h3-14,21-22H,2H2,1H3/t21-,22+,25-,26+

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Potential Energy
Epot(MMFF94)=146.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.251 g/mol  logS: -8.17344  SlogP: 6.28177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171887  Sterimol/B1: 2.55383  Sterimol/B2: 4.71022  Sterimol/B3: 6.19257
  Sterimol/B4: 8.94118  Sterimol/L: 15.5106 
 
 Surface and Volume Properties
  Accessible surface: 619.947  Positive charged surface: 276.895  Negative charged surface: 343.051  Volume: 417.375
  Hydrophobic surface: 457.851  Hydrophilic surface: 162.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.