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CHEMBRIDGE-ZINC02228292

 MMsINC code: MMs00704939
Type: Neutral
Formula: C16H17BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C16H17BrN2O/c1-2-3-4-12-5-7-13(8-6-12)16(20)19-15-10-9-14(17)11-18-15/h5-11H,2-4H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=53.7484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.229 g/mol  logS: -5.51796  SlogP: 4.43897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347103  Sterimol/B1: 2.18407  Sterimol/B2: 3.27505  Sterimol/B3: 4.63263
  Sterimol/B4: 4.7189  Sterimol/L: 19.8981 
 
 Surface and Volume Properties
  Accessible surface: 566.834  Positive charged surface: 315.325  Negative charged surface: 251.509  Volume: 291.75
  Hydrophobic surface: 488.661  Hydrophilic surface: 78.173
 
 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.