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ASINEX-ZINC04875302

 MMsINC code: MMs00392166
Type: Neutral
Formula: C19H28N6O
SMILES:   O=C(N)C1CCN(CC1)C(CCC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C19H28N6O/c1-2-6-17(24-12-10-16(11-13-24)18(20)26)19-21-22-23-25(19)14-9-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3,(H2,20,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -2.39373  SlogP: 2.31617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122494  Sterimol/B1: 2.14289  Sterimol/B2: 4.26856  Sterimol/B3: 5.11095
  Sterimol/B4: 8.45003  Sterimol/L: 17.3032 
 
 Surface and Volume Properties
  Accessible surface: 624.889  Positive charged surface: 390.998  Negative charged surface: 200.929  Volume: 356.625
  Hydrophobic surface: 470.617  Hydrophilic surface: 154.272
 
 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


MMs00392167
ASINEX-ZINC04875302