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ASINEX-ZINC04966604

 MMsINC code: MMs00415354
Type: Neutral
Formula: C19H25N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)NC1CCCC1)cccc2
InChI:   InChI=1/C19H25N3OS/c23-18(20-15-5-1-2-6-15)13-22-11-9-14(10-12-22)19-21-16-7-3-4-8-17(16)24-19/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=64.0461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -3.39016  SlogP: 3.5345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410538  Sterimol/B1: 3.19442  Sterimol/B2: 3.89566  Sterimol/B3: 4.17308
  Sterimol/B4: 4.65427  Sterimol/L: 20.4314 
 
 Surface and Volume Properties
  Accessible surface: 630.308  Positive charged surface: 441.739  Negative charged surface: 188.569  Volume: 337.75
  Hydrophobic surface: 572.943  Hydrophilic surface: 57.365
 
 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


MMs00415355
ASINEX-ZINC04966604