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


PUBCHEM-ZINC04829005

 MMsINC code: MMs03176486
Type: Ionized
Formula: C14H28N3O+
SMILES:   O=C(NC1CCCCC1)NC1CCC[NH+](C1)CC
InChI:   InChI=1/C14H27N3O/c1-2-17-10-6-9-13(11-17)16-14(18)15-12-7-4-3-5-8-12/h12-13H,2-11H2,1H3,(H2,15,16,18)/p+1/t13-/m1/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)=-9.71014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.398 g/mol  logS: -1.82856  SlogP: 0.6855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062953  Sterimol/B1: 2.47201  Sterimol/B2: 3.44743  Sterimol/B3: 4.07753
  Sterimol/B4: 6.64894  Sterimol/L: 16.3713 
 
 Surface and Volume Properties
  Accessible surface: 537.619  Positive charged surface: 449.713  Negative charged surface: 87.9052  Volume: 279.625
  Hydrophobic surface: 440.134  Hydrophilic surface: 97.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03176485
PUBCHEM-ZINC04829005