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


PUBCHEM-ZINC05465022

 MMsINC code: MMs03277375
Type: Neutral
Formula: C14H28N2O
SMILES:   O=C(NC1CCCCC1)NC(CCCCC)C
InChI:   InChI=1/C14H28N2O/c1-3-4-6-9-12(2)15-14(17)16-13-10-7-5-8-11-13/h12-13H,3-11H2,1-2H3,(H2,15,16,17)/t12-/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)=-18.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.391 g/mol  logS: -3.47732  SlogP: 3.5871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609147  Sterimol/B1: 2.54604  Sterimol/B2: 3.06447  Sterimol/B3: 3.70176
  Sterimol/B4: 7.7686  Sterimol/L: 16.2447 
 
 Surface and Volume Properties
  Accessible surface: 541.985  Positive charged surface: 430.815  Negative charged surface: 111.169  Volume: 272.625
  Hydrophobic surface: 448.912  Hydrophilic surface: 93.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.