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ASINEX-ZINC01342711

 MMsINC code: MMs00240476
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C19H25N3OS/c1-3-7-17-20-16-10-5-4-9-15(16)19(21-17)24-13-18(23)22-11-6-8-14(2)12-22/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -5.19886  SlogP: 3.93287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318296  Sterimol/B1: 2.00821  Sterimol/B2: 2.65499  Sterimol/B3: 3.60313
  Sterimol/B4: 10.7788  Sterimol/L: 17.1928 
 
 Surface and Volume Properties
  Accessible surface: 627.985  Positive charged surface: 425.488  Negative charged surface: 197.319  Volume: 343
  Hydrophobic surface: 498.548  Hydrophilic surface: 129.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.