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ASINEX-ZINC00904495

 MMsINC code: MMs00214158
Type: Neutral
Formula: C19H26N4OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1nnc(n1CC)Cc1ccccc1
InChI:   InChI=1/C19H26N4OS/c1-3-23-17(12-16-9-5-4-6-10-16)20-21-19(23)25-14-18(24)22-11-7-8-15(2)13-22/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=51.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -4.48499  SlogP: 3.50577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598299  Sterimol/B1: 2.26362  Sterimol/B2: 3.57637  Sterimol/B3: 4.54042
  Sterimol/B4: 8.90998  Sterimol/L: 17.9901 
 
 Surface and Volume Properties
  Accessible surface: 640.558  Positive charged surface: 423.25  Negative charged surface: 217.308  Volume: 357.625
  Hydrophobic surface: 500.741  Hydrophilic surface: 139.817
 
 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.