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


PUBCHEM-ZINC05964147

 MMsINC code: MMs03464494
Type: Neutral
Formula: C20H31N
SMILES:   NC\C=C(\C=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)/C
InChI:   InChI=1/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13-

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)=86.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.475 g/mol  logS: -7.29295  SlogP: 5.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596619  Sterimol/B1: 2.23274  Sterimol/B2: 2.75952  Sterimol/B3: 5.62248
  Sterimol/B4: 6.05317  Sterimol/L: 17.1947 
 
 Surface and Volume Properties
  Accessible surface: 607.423  Positive charged surface: 420.348  Negative charged surface: 187.075  Volume: 334.125
  Hydrophobic surface: 484.851  Hydrophilic surface: 122.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03464495
PUBCHEM-ZINC05964147