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


CHEMDIV-ZINC04711250

 MMsINC code: MMs00943239
Type: Ionized
Formula: C21H38N3O2+
SMILES:   O=C1N(CC(C1)C(=O)NCCC[NH+]1CC(CC(C1)C)C)C1CCCCC1
InChI:   InChI=1/C21H37N3O2/c1-16-11-17(2)14-23(13-16)10-6-9-22-21(26)18-12-20(25)24(15-18)19-7-4-3-5-8-19/h16-19H,3-15H2,1-2H3,(H,22,26)/p+1/t16-,17-,18-/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)=13.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.554 g/mol  logS: -2.32103  SlogP: 1.2347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397908  Sterimol/B1: 2.35711  Sterimol/B2: 3.81363  Sterimol/B3: 3.8501
  Sterimol/B4: 6.67559  Sterimol/L: 20.6317 
 
 Surface and Volume Properties
  Accessible surface: 695.731  Positive charged surface: 566.427  Negative charged surface: 129.304  Volume: 391.5
  Hydrophobic surface: 576.349  Hydrophilic surface: 119.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00943238
CHEMDIV-ZINC04711250