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NCID-ZINC01595948

 MMsINC code: MMs02250119
Type: Neutral
Formula: C11H22N+
SMILES:   [N+](CCC#CCCCC)(C)(C)C
InChI:   InChI=1/C11H22N/c1-5-6-7-8-9-10-11-12(2,3)4/h5-7,10-11H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -2.03468  SlogP: 2.27631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528753  Sterimol/B1: 2.40749  Sterimol/B2: 3.57378  Sterimol/B3: 3.57431
  Sterimol/B4: 3.91064  Sterimol/L: 15.6088 
 
 Surface and Volume Properties
  Accessible surface: 453.184  Positive charged surface: 390.37  Negative charged surface: 62.8141  Volume: 211.375
  Hydrophobic surface: 343.996  Hydrophilic surface: 109.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.