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


PUBCHEM-ZINC06272749

 MMsINC code: MMs03651625
Type: Neutral
Formula: C22H38N2O4
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)NCC1CCCCC1)CO)C
InChI:   InChI=1/C22H38N2O4/c1-21(2)16-9-10-22(21,3)19(27)15(16)11-18(26)24-17(13-25)20(28)23-12-14-7-5-4-6-8-14/h14-17,19,25,27H,4-13H2,1-3H3,(H,23,28)(H,24,26)/t15-,16+,17+,19-,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)=122.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.556 g/mol  logS: -4.26453  SlogP: 1.9833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051611  Sterimol/B1: 2.46144  Sterimol/B2: 3.76851  Sterimol/B3: 4.76783
  Sterimol/B4: 5.96561  Sterimol/L: 20.4395 
 
 Surface and Volume Properties
  Accessible surface: 691.054  Positive charged surface: 530.283  Negative charged surface: 160.771  Volume: 401.625
  Hydrophobic surface: 502.639  Hydrophilic surface: 188.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.