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


PUBCHEM-ZINC05821770

 MMsINC code: MMs03400807
Type: Neutral
Formula: C24H50N2O3
SMILES:   O(C(=O)CC(NCCCNCC(CCCC)CC)CC(CCC)(C)C)CC(O)C
InChI:   InChI=1/C24H50N2O3/c1-7-10-12-21(9-3)18-25-14-11-15-26-22(17-24(5,6)13-8-2)16-23(28)29-19-20(4)27/h20-22,25-27H,7-19H2,1-6H3/t20-,21-,22-/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)=91.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.675 g/mol  logS: -5.63766  SlogP: 4.6712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298023  Sterimol/B1: 3.34263  Sterimol/B2: 3.61972  Sterimol/B3: 6.95975
  Sterimol/B4: 9.89767  Sterimol/L: 21.6061 
 
 Surface and Volume Properties
  Accessible surface: 853.671  Positive charged surface: 663.963  Negative charged surface: 189.708  Volume: 470.875
  Hydrophobic surface: 641.501  Hydrophilic surface: 212.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03400808
PUBCHEM-ZINC05821770