logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05509266

 MMsINC code: MMs03291246
Type: Ionized
Formula: C12H24N+
SMILES:   [NH2+](C)C1C2CC(CC2)C1(CC)CC
InChI:   InChI=1/C12H23N/c1-4-12(5-2)10-7-6-9(8-10)11(12)13-3/h9-11,13H,4-8H2,1-3H3/p+1/t9-,10+,11+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -2.33794  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.507338  Sterimol/B1: 2.47937  Sterimol/B2: 3.69995  Sterimol/B3: 5.53329
  Sterimol/B4: 6.1352  Sterimol/L: 9.63111 
 
 Surface and Volume Properties
  Accessible surface: 397.818  Positive charged surface: 323.215  Negative charged surface: 74.6037  Volume: 218.625
  Hydrophobic surface: 321.212  Hydrophilic surface: 76.606
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs03291245
PUBCHEM-ZINC05509266