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NANOSIN-ZINC04718388

 MMsINC code: MMs02209569
Type: Neutral
Formula: C17H19BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)c1ccc(cc1)CCCCC
InChI:   InChI=1/C17H19BrN2O/c1-2-3-4-5-13-6-8-14(9-7-13)17(21)20-16-11-10-15(18)12-19-16/h6-12H,2-5H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=53.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.256 g/mol  logS: -6.03318  SlogP: 4.82907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321577  Sterimol/B1: 2.50716  Sterimol/B2: 3.29292  Sterimol/B3: 4.29076
  Sterimol/B4: 4.77112  Sterimol/L: 20.862 
 
 Surface and Volume Properties
  Accessible surface: 597.191  Positive charged surface: 338.765  Negative charged surface: 258.427  Volume: 310.625
  Hydrophobic surface: 518.884  Hydrophilic surface: 78.307
 
 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.