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NCID-ZINC01559730

 MMsINC code: MMs02222378
Type: Neutral
Formula: C12H26N+
SMILES:   [N+]1(CCCC1)(CCCCCC)CC
InChI:   InChI=1/C12H26N/c1-3-5-6-7-10-13(4-2)11-8-9-12-13/h3-12H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.347 g/mol  logS: -2.31228  SlogP: 3.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996978  Sterimol/B1: 2.86751  Sterimol/B2: 3.80912  Sterimol/B3: 3.83821
  Sterimol/B4: 5.11885  Sterimol/L: 14.3908 
 
 Surface and Volume Properties
  Accessible surface: 449.921  Positive charged surface: 368.068  Negative charged surface: 81.853  Volume: 227.5
  Hydrophobic surface: 388.981  Hydrophilic surface: 60.94
 
 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.