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ASINEX-ZINC01342712

 MMsINC code: MMs00240477
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CC(=O)N1CCC(CC1)C)c1nc(nc2c1cccc2)CCC
InChI:   InChI=1/C19H25N3OS/c1-3-6-17-20-16-8-5-4-7-15(16)19(21-17)24-13-18(23)22-11-9-14(2)10-12-22/h4-5,7-8,14H,3,6,9-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=46.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -5.51231  SlogP: 3.93287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441828  Sterimol/B1: 1.98732  Sterimol/B2: 2.97205  Sterimol/B3: 4.19104
  Sterimol/B4: 10.6331  Sterimol/L: 17.4333 
 
 Surface and Volume Properties
  Accessible surface: 629.359  Positive charged surface: 429.444  Negative charged surface: 194.737  Volume: 345.5
  Hydrophobic surface: 502.548  Hydrophilic surface: 126.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.