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NCID-ZINC01666118

 MMsINC code: MMs02302278
Type: Neutral
Formula: C8H18N+
SMILES:   [N+]1(CCCCCC1)(C)C
InChI:   InChI=1/C8H18N/c1-9(2)7-5-3-4-6-8-9/h3-8H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -0.31397  SlogP: 1.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365457  Sterimol/B1: 2.19034  Sterimol/B2: 3.43183  Sterimol/B3: 4.54905
  Sterimol/B4: 4.58908  Sterimol/L: 8.92331 
 
 Surface and Volume Properties
  Accessible surface: 314.862  Positive charged surface: 282.85  Negative charged surface: 32.0125  Volume: 150.875
  Hydrophobic surface: 274.189  Hydrophilic surface: 40.673
 
 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.