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NCID-ZINC01646420

 MMsINC code: MMs02287073
Type: Neutral
Formula: C11H22N+
SMILES:   [N+]12(CCCCCCC1)CCCC2
InChI:   InChI=1/C11H22N/c1-2-4-8-12(9-5-3-1)10-6-7-11-12/h1-11H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -1.38157  SlogP: 2.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292712  Sterimol/B1: 3.11193  Sterimol/B2: 3.79835  Sterimol/B3: 3.85821
  Sterimol/B4: 4.28026  Sterimol/L: 10.4412 
 
 Surface and Volume Properties
  Accessible surface: 360.984  Positive charged surface: 300.21  Negative charged surface: 60.7741  Volume: 191.875
  Hydrophobic surface: 340.631  Hydrophilic surface: 20.353
 
 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.