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PUBCHEM-ZINC05912205

 MMsINC code: MMs03441517
Type: Neutral
Formula: C17H17BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C(C)C)c(O)cc1
InChI:   InChI=1/C17H17BrN2O2/c1-11(2)12-3-5-13(6-4-12)17(22)20-19-10-14-9-15(18)7-8-16(14)21/h3-11,21H,1-2H3,(H,20,22)/b19-10+

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Potential Energy
Epot(MMFF94)=93.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.239 g/mol  logS: -5.77095  SlogP: 4.042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204531  Sterimol/B1: 2.39285  Sterimol/B2: 4.14798  Sterimol/B3: 4.85364
  Sterimol/B4: 5.13884  Sterimol/L: 18.7796 
 
 Surface and Volume Properties
  Accessible surface: 596.839  Positive charged surface: 317.328  Negative charged surface: 279.511  Volume: 312.5
  Hydrophobic surface: 449.505  Hydrophilic surface: 147.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.