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


CHEMBLOCK-ZINC04751437

 MMsINC code: MMs00576706
Type: Neutral
Formula: C14H28N2O
SMILES:   OC1C2C(N(CC1)CCCN(C)C)CCCC2
InChI:   InChI=1/C14H28N2O/c1-15(2)9-5-10-16-11-8-14(17)12-6-3-4-7-13(12)16/h12-14,17H,3-11H2,1-2H3/t12-,13-,14+/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)=35.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.391 g/mol  logS: -1.08186  SlogP: 1.5635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583574  Sterimol/B1: 2.97904  Sterimol/B2: 3.19767  Sterimol/B3: 3.75279
  Sterimol/B4: 6.20665  Sterimol/L: 14.5868 
 
 Surface and Volume Properties
  Accessible surface: 494.288  Positive charged surface: 446.54  Negative charged surface: 47.7482  Volume: 265.5
  Hydrophobic surface: 455.512  Hydrophilic surface: 38.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00576707
CHEMBLOCK-ZINC04751437