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ASINEX-ZINC04412096

 MMsINC code: MMs00333695
Type: Neutral
Formula: C18H26N4OS
SMILES:   s1cc(nc1Nc1ccc(cc1)C)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C18H26N4OS/c1-4-22(5-2)12-6-11-19-17(23)16-13-24-18(21-16)20-15-9-7-14(3)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=60.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.499 g/mol  logS: -4.00362  SlogP: 3.65682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259923  Sterimol/B1: 2.29748  Sterimol/B2: 4.70238  Sterimol/B3: 4.98525
  Sterimol/B4: 5.78947  Sterimol/L: 20.8143 
 
 Surface and Volume Properties
  Accessible surface: 674.229  Positive charged surface: 448.17  Negative charged surface: 226.059  Volume: 350.25
  Hydrophobic surface: 533.87  Hydrophilic surface: 140.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00333696
ASINEX-ZINC04412096