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CHEMDIV-ZINC06838357

 MMsINC code: MMs01045260
Type: Neutral
Formula: C17H15BrN2O2
SMILES:   Brc1cc(C)c(NC(=O)Cc2noc3c2cc(cc3)C)cc1
InChI:   InChI=1/C17H15BrN2O2/c1-10-3-6-16-13(7-10)15(20-22-16)9-17(21)19-14-5-4-12(18)8-11(14)2/h3-8H,9H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=73.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.223 g/mol  logS: -5.78707  SlogP: 4.38831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927266  Sterimol/B1: 2.4359  Sterimol/B2: 3.56811  Sterimol/B3: 5.40554
  Sterimol/B4: 6.32771  Sterimol/L: 15.5897 
 
 Surface and Volume Properties
  Accessible surface: 573.88  Positive charged surface: 274.202  Negative charged surface: 295.739  Volume: 301.5
  Hydrophobic surface: 518.821  Hydrophilic surface: 55.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.