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PUBCHEM-ZINC05819524

 MMsINC code: MMs03398628
Type: Ionized
Formula: C12H24N+
SMILES:   [NH+]1(C)C(CC(=CC1(C)C)CC)(C)C
InChI:   InChI=1/C12H23N/c1-7-10-8-11(2,3)13(6)12(4,5)9-10/h8H,7,9H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -2.15508  SlogP: 1.7984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415736  Sterimol/B1: 3.20749  Sterimol/B2: 4.42456  Sterimol/B3: 4.61863
  Sterimol/B4: 5.23385  Sterimol/L: 10.5853 
 
 Surface and Volume Properties
  Accessible surface: 409.986  Positive charged surface: 324.571  Negative charged surface: 85.4154  Volume: 222.5
  Hydrophobic surface: 311  Hydrophilic surface: 98.986
 
 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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Parent related molecule:


MMs03398627
PUBCHEM-ZINC05819524