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ASINEX-ZINC00182115

 MMsINC code: MMs00086552
Type: Tautomer
Formula: C15H30N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C(CC)C)CC1CCC=CC1
InChI:   InChI=1/C15H28N2/c1-3-14(2)17-11-9-16(10-12-17)13-15-7-5-4-6-8-15/h4-5,14-15H,3,6-13H2,1-2H3/p+2/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=87.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -1.35262  SlogP: -0.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718271  Sterimol/B1: 2.39347  Sterimol/B2: 3.17927  Sterimol/B3: 3.97242
  Sterimol/B4: 5.74186  Sterimol/L: 15.9281 
 
 Surface and Volume Properties
  Accessible surface: 519.762  Positive charged surface: 431.862  Negative charged surface: 87.9006  Volume: 284.125
  Hydrophobic surface: 415.589  Hydrophilic surface: 104.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00086551
ASINEX-ZINC00182115