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


PUBCHEM-ZINC01998282

 MMsINC code: MMs02840694
Type: Neutral
Formula: C18H30N2+2
SMILES:   [N+]1(CCCC1)(CCC[N+]1(CCc2c(C1)cccc2)C)C
InChI:   InChI=1/C18H30N2/c1-19(11-5-6-12-19)13-7-14-20(2)15-10-17-8-3-4-9-18(17)16-20/h3-4,8-9H,5-7,10-16H2,1-2H3/q+2/t20-/m0/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)=114.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.452 g/mol  logS: -1.83148  SlogP: 3.08617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783857  Sterimol/B1: 1.99672  Sterimol/B2: 3.94799  Sterimol/B3: 5.16839
  Sterimol/B4: 5.50874  Sterimol/L: 16.0011 
 
 Surface and Volume Properties
  Accessible surface: 534.497  Positive charged surface: 438.197  Negative charged surface: 96.2996  Volume: 307.125
  Hydrophobic surface: 479.944  Hydrophilic surface: 54.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.