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NCID-ZINC01559720

 MMsINC code: MMs02222372
Type: Neutral
Formula: C8H18N+
SMILES:   [N+]1(CCCCC1)(CC)C
InChI:   InChI=1/C8H18N/c1-3-9(2)7-5-4-6-8-9/h3-8H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -0.43941  SlogP: 1.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290579  Sterimol/B1: 3.08656  Sterimol/B2: 3.47329  Sterimol/B3: 3.51422
  Sterimol/B4: 4.16159  Sterimol/L: 10.0414 
 
 Surface and Volume Properties
  Accessible surface: 317.656  Positive charged surface: 271.326  Negative charged surface: 46.3301  Volume: 153.25
  Hydrophobic surface: 267.328  Hydrophilic surface: 50.328
 
 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.