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


PUBCHEM-ZINC05047890

 MMsINC code: MMs03193130
Type: Neutral
Formula: C14H27N3O
SMILES:   O=C(N(C)C1CCN(CC1)C)NC1CCCCC1
InChI:   InChI=1/C14H27N3O/c1-16-10-8-13(9-11-16)17(2)14(18)15-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3,(H,15,18)

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)=-1.18904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.39 g/mol  logS: -1.41975  SlogP: 2.0547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666915  Sterimol/B1: 3.06185  Sterimol/B2: 3.51592  Sterimol/B3: 3.83729
  Sterimol/B4: 4.55835  Sterimol/L: 16.4332 
 
 Surface and Volume Properties
  Accessible surface: 515.616  Positive charged surface: 447.248  Negative charged surface: 68.3679  Volume: 273.25
  Hydrophobic surface: 484.008  Hydrophilic surface: 31.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs03193131
PUBCHEM-ZINC05047890