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ASINEX-ZINC04969427

 MMsINC code: MMs00418458
Type: Neutral
Formula: C15H31N3O
SMILES:   O=C(N1CCCCCCC1)C(NCCCN(C)C)C
InChI:   InChI=1/C15H31N3O/c1-14(16-10-9-11-17(2)3)15(19)18-12-7-5-4-6-8-13-18/h14,16H,4-13H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=82.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.433 g/mol  logS: -1.32207  SlogP: 1.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724443  Sterimol/B1: 2.39577  Sterimol/B2: 3.91742  Sterimol/B3: 4.24202
  Sterimol/B4: 5.32711  Sterimol/L: 16.6103 
 
 Surface and Volume Properties
  Accessible surface: 546.935  Positive charged surface: 463.783  Negative charged surface: 83.1523  Volume: 297.625
  Hydrophobic surface: 488.222  Hydrophilic surface: 58.713
 
 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


MMs00418459
ASINEX-ZINC04969427