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ASINEX-ZINC04969372

 MMsINC code: MMs00418390
Type: Neutral
Formula: C13H27N3O
SMILES:   O=C(N1CCCC1)C(NCCN(CC)CC)C
InChI:   InChI=1/C13H27N3O/c1-4-15(5-2)11-8-14-12(3)13(17)16-9-6-7-10-16/h12,14H,4-11H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -0.85596  SlogP: 0.9287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071564  Sterimol/B1: 2.17173  Sterimol/B2: 2.93111  Sterimol/B3: 4.30099
  Sterimol/B4: 6.62263  Sterimol/L: 15.5981 
 
 Surface and Volume Properties
  Accessible surface: 532.411  Positive charged surface: 415.675  Negative charged surface: 116.736  Volume: 270.625
  Hydrophobic surface: 420.021  Hydrophilic surface: 112.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00418391
ASINEX-ZINC04969372