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


PUBCHEM-ZINC06467948

 MMsINC code: MMs03749621
Type: Neutral
Formula: C22H36N2O5
SMILES:   O(CC1N(CCC1)C(=O)C(CC=C)CC(=O)NC(CO)C)C(=O)CCCCC=C
InChI:   InChI=1/C22H36N2O5/c1-4-6-7-8-12-21(27)29-16-19-11-9-13-24(19)22(28)18(10-5-2)14-20(26)23-17(3)15-25/h4-5,17-19,25H,1-2,6-16H2,3H3,(H,23,26)/t17-,18-,19+/m0/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)=61.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.539 g/mol  logS: -3.47577  SlogP: 2.3464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125259  Sterimol/B1: 4.44183  Sterimol/B2: 5.02586  Sterimol/B3: 7.00177
  Sterimol/B4: 7.14127  Sterimol/L: 21.4962 
 
 Surface and Volume Properties
  Accessible surface: 779.784  Positive charged surface: 560.609  Negative charged surface: 219.175  Volume: 424.5
  Hydrophobic surface: 544.727  Hydrophilic surface: 235.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.