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ASINEX-ZINC05003723

 MMsINC code: MMs00433219
Type: Tautomer
Formula: C14H33N2+
SMILES:   [N+](CCCCCCCCCN(C)C)(C)(C)C
InChI:   InChI=1/C14H33N2/c1-15(2)13-11-9-7-6-8-10-12-14-16(3,4)5/h6-14H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.432 g/mol  logS: -1.60868  SlogP: 2.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301005  Sterimol/B1: 2.05489  Sterimol/B2: 2.90596  Sterimol/B3: 3.68596
  Sterimol/B4: 4.61475  Sterimol/L: 19.5166 
 
 Surface and Volume Properties
  Accessible surface: 559.972  Positive charged surface: 537.344  Negative charged surface: 22.6277  Volume: 285.25
  Hydrophobic surface: 503.141  Hydrophilic surface: 56.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00433218
ASINEX-ZINC05003723