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ASINEX-ZINC04966372

 MMsINC code: MMs00415130
Type: Neutral
Formula: C22H25N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)Nc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C22H25N3OS/c1-2-16-7-9-18(10-8-16)23-21(26)15-25-13-11-17(12-14-25)22-24-19-5-3-4-6-20(19)27-22/h3-10,17H,2,11-15H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=91.6284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -5.24724  SlogP: 4.67677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034754  Sterimol/B1: 2.20166  Sterimol/B2: 2.7393  Sterimol/B3: 4.39488
  Sterimol/B4: 7.65705  Sterimol/L: 20.9765 
 
 Surface and Volume Properties
  Accessible surface: 685.347  Positive charged surface: 452.794  Negative charged surface: 232.554  Volume: 374.25
  Hydrophobic surface: 601.385  Hydrophilic surface: 83.962
 
 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


MMs00415131
ASINEX-ZINC04966372