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ASINEX-ZINC01342862

 MMsINC code: MMs00240602
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C19H25N3OS/c1-13(2)18-21-16-11-7-6-10-15(16)19(22-18)24-12-17(23)20-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=43.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -5.50662  SlogP: 4.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044482  Sterimol/B1: 2.37134  Sterimol/B2: 2.73219  Sterimol/B3: 4.86551
  Sterimol/B4: 9.19408  Sterimol/L: 17.9398 
 
 Surface and Volume Properties
  Accessible surface: 633.723  Positive charged surface: 422.052  Negative charged surface: 206.387  Volume: 341.75
  Hydrophobic surface: 498.55  Hydrophilic surface: 135.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.