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PUBCHEM-ZINC05843390

 MMsINC code: MMs03412072
Type: Ionized
Formula: C12H26N2+2
SMILES:   [NH3+]C1CCCCC1C1CCCCC1[NH3+]
InChI:   InChI=1/C12H24N2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-12H,1-8,13-14H2/p+2/t9-,10+,11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -1.61588  SlogP: 0.5878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148729  Sterimol/B1: 2.36558  Sterimol/B2: 3.21559  Sterimol/B3: 3.54498
  Sterimol/B4: 5.53069  Sterimol/L: 12.3235 
 
 Surface and Volume Properties
  Accessible surface: 422.643  Positive charged surface: 370.135  Negative charged surface: 52.5071  Volume: 227.625
  Hydrophobic surface: 328.277  Hydrophilic surface: 94.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs03412071
PUBCHEM-ZINC05843390