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ASINEX-ZINC00862273

 MMsINC code: MMs00197826
Type: Neutral
Formula: C20H17BrN2O
SMILES:   Brc1ccc(cc1)CC(=O)N(Cc1ccccc1)c1ncccc1
InChI:   InChI=1/C20H17BrN2O/c21-18-11-9-16(10-12-18)14-20(24)23(19-8-4-5-13-22-19)15-17-6-2-1-3-7-17/h1-13H,14-15H2

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Potential Energy
Epot(MMFF94)=84.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.273 g/mol  logS: -5.22176  SlogP: 4.88637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119732  Sterimol/B1: 2.54758  Sterimol/B2: 2.74377  Sterimol/B3: 4.8155
  Sterimol/B4: 9.59041  Sterimol/L: 15.7864 
 
 Surface and Volume Properties
  Accessible surface: 597.984  Positive charged surface: 306.024  Negative charged surface: 291.96  Volume: 334.625
  Hydrophobic surface: 566.747  Hydrophilic surface: 31.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.