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NCID-ZINC01726396

 MMsINC code: MMs02350099
Type: Neutral
Formula: C7H14N+
SMILES:   [N+](CCCCCC)#C
InChI:   InChI=1/C7H14N/c1-3-4-5-6-7-8-2/h2H,3-7H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.58711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.196 g/mol  logS: -1.61337  SlogP: 2.5294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543896  Sterimol/B1: 2.32128  Sterimol/B2: 2.37532  Sterimol/B3: 2.37603
  Sterimol/B4: 3.26187  Sterimol/L: 13.1273 
 
 Surface and Volume Properties
  Accessible surface: 350.127  Positive charged surface: 311.376  Negative charged surface: 38.7504  Volume: 143.125
  Hydrophobic surface: 249.088  Hydrophilic surface: 101.039
 
 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.