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ASINEX-ZINC04875248

 MMsINC code: MMs00392134
Type: Neutral
Formula: C18H26N6O
SMILES:   O=C(N)C1CCN(CC1)C(CC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C18H26N6O/c1-2-16(23-11-9-15(10-12-23)17(19)25)18-20-21-22-24(18)13-8-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H2,19,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=54.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -1.87851  SlogP: 1.92607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120791  Sterimol/B1: 2.50998  Sterimol/B2: 3.89553  Sterimol/B3: 5.39258
  Sterimol/B4: 6.93339  Sterimol/L: 17.3101 
 
 Surface and Volume Properties
  Accessible surface: 593.963  Positive charged surface: 364.172  Negative charged surface: 197.089  Volume: 338.375
  Hydrophobic surface: 442.634  Hydrophilic surface: 151.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00392135
ASINEX-ZINC04875248