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


PUBCHEM-ZINC05047890

 MMsINC code: MMs03193131
Type: Ionized
Formula: C14H28N3O+
SMILES:   O=C(N(C)C1CC[NH+](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)/p+1

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)=-10.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.398 g/mol  logS: -1.39536  SlogP: 0.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601518  Sterimol/B1: 2.96279  Sterimol/B2: 3.15131  Sterimol/B3: 4.06065
  Sterimol/B4: 4.72921  Sterimol/L: 16.6168 
 
 Surface and Volume Properties
  Accessible surface: 524.271  Positive charged surface: 465.288  Negative charged surface: 58.9833  Volume: 280.625
  Hydrophobic surface: 446.722  Hydrophilic surface: 77.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03193130
PUBCHEM-ZINC05047890