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NCID-ZINC01559723

 MMsINC code: MMs02222375
Type: Neutral
Formula: C11H24N+
SMILES:   [N+]1(CCCCC1)(CCCC)CC
InChI:   InChI=1/C11H24N/c1-3-5-9-12(4-2)10-7-6-8-11-12/h3-11H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -1.48361  SlogP: 2.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197285  Sterimol/B1: 3.37632  Sterimol/B2: 3.51404  Sterimol/B3: 3.9003
  Sterimol/B4: 5.46774  Sterimol/L: 11.7179 
 
 Surface and Volume Properties
  Accessible surface: 403.562  Positive charged surface: 327.672  Negative charged surface: 75.89  Volume: 204
  Hydrophobic surface: 346.256  Hydrophilic surface: 57.306
 
 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.