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PUBCHEM-ZINC05951806

 MMsINC code: MMs03457606
Type: Neutral
Formula: C12H26N+
SMILES:   [N+]1(CCCCC1)(CCCC)CCC
InChI:   InChI=1/C12H26N/c1-3-5-10-13(9-4-2)11-7-6-8-12-13/h3-12H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.347 g/mol  logS: -1.68538  SlogP: 3.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180432  Sterimol/B1: 3.56679  Sterimol/B2: 3.84921  Sterimol/B3: 4.83842
  Sterimol/B4: 4.85114  Sterimol/L: 12.2765 
 
 Surface and Volume Properties
  Accessible surface: 431.128  Positive charged surface: 350.415  Negative charged surface: 80.7131  Volume: 222
  Hydrophobic surface: 375.684  Hydrophilic surface: 55.444
 
 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.