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


PUBCHEM-ZINC05133645

 MMsINC code: MMs03208560
Type: Neutral
Formula: C20H36N2
SMILES:   N(CC1CCC(=CC1)CNC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C20H36N2/c1-3-7-19(8-4-1)21-15-17-11-13-18(14-12-17)16-22-20-9-5-2-6-10-20/h11,18-22H,1-10,12-16H2/t18-/m1/s1

Download   format file 
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)=12.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.522 g/mol  logS: -2.77289  SlogP: 4.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493723  Sterimol/B1: 2.59289  Sterimol/B2: 3.30098  Sterimol/B3: 3.95391
  Sterimol/B4: 5.71832  Sterimol/L: 20.1853 
 
 Surface and Volume Properties
  Accessible surface: 629.942  Positive charged surface: 523.121  Negative charged surface: 106.821  Volume: 346.875
  Hydrophobic surface: 593.685  Hydrophilic surface: 36.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03208561
PUBCHEM-ZINC05133645