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PUBCHEM-ZINC05497254

 MMsINC code: MMs03286809
Type: Ionized
Formula: C12H24N+
SMILES:   [NH+](C)(C)C1(C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C12H23N/c1-11(2)9-6-7-10(8-9)12(11,3)13(4)5/h9-10H,6-8H2,1-5H3/p+1/t9-,10+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -1.76566  SlogP: 1.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.523927  Sterimol/B1: 2.09395  Sterimol/B2: 3.12224  Sterimol/B3: 5.75678
  Sterimol/B4: 5.75859  Sterimol/L: 9.2395 
 
 Surface and Volume Properties
  Accessible surface: 380.17  Positive charged surface: 314.102  Negative charged surface: 66.0676  Volume: 218
  Hydrophobic surface: 306.195  Hydrophilic surface: 73.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03286808
PUBCHEM-ZINC05497254