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


ASINEX-ZINC04311527

 MMsINC code: MMs00324419
Type: Tautomer
Formula: C14H30N2
SMILES:   N(CCN)C1CCCCCCCCCCC1
InChI:   InChI=1/C14H30N2/c15-12-13-16-14-10-8-6-4-2-1-3-5-7-9-11-14/h14,16H,1-13,15H2

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)=77.8216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.408 g/mol  logS: -3.6113  SlogP: 3.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11573  Sterimol/B1: 2.27233  Sterimol/B2: 4.45571  Sterimol/B3: 4.46008
  Sterimol/B4: 5.49471  Sterimol/L: 14.0885 
 
 Surface and Volume Properties
  Accessible surface: 479.863  Positive charged surface: 388.688  Negative charged surface: 91.1746  Volume: 269
  Hydrophobic surface: 400.7  Hydrophilic surface: 79.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00324418
ASINEX-ZINC04311527