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PUBCHEM-ZINC02018506

 MMsINC code: MMs02854133
Type: Ionized
Formula: C12H26N+
SMILES:   [NH+](C(CCCCCC)C)(C)C1CC1
InChI:   InChI=1/C12H25N/c1-4-5-6-7-8-11(2)13(3)12-9-10-12/h11-12H,4-10H2,1-3H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.347 g/mol  logS: -2.93349  SlogP: 2.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756724  Sterimol/B1: 3.14427  Sterimol/B2: 3.21838  Sterimol/B3: 3.63211
  Sterimol/B4: 5.59801  Sterimol/L: 15.2717 
 
 Surface and Volume Properties
  Accessible surface: 470.537  Positive charged surface: 381.6  Negative charged surface: 88.9371  Volume: 233.625
  Hydrophobic surface: 375.539  Hydrophilic surface: 94.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02854132
PUBCHEM-ZINC02018506