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


PUBCHEM-ZINC06042793

 MMsINC code: MMs03509431
Type: Neutral
Formula: C26H50N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)C(CCCC)CC)C)C(CCCC)CC
InChI:   InChI=1/C26H50N2O2/c1-8-12-14-20(10-3)23(29)27-19-26(7)17-22(16-25(5,6)18-26)28-24(30)21(11-4)15-13-9-2/h20-22H,8-19H2,1-7H3,(H,27,29)(H,28,30)/t20-,21+,22-,26+/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)=73.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.698 g/mol  logS: -7.1437  SlogP: 6.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632115  Sterimol/B1: 3.92102  Sterimol/B2: 4.01172  Sterimol/B3: 5.03602
  Sterimol/B4: 8.73322  Sterimol/L: 22.7953 
 
 Surface and Volume Properties
  Accessible surface: 801.584  Positive charged surface: 596.182  Negative charged surface: 205.403  Volume: 478.625
  Hydrophobic surface: 629.98  Hydrophilic surface: 171.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.