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


NCID-ZINC05063166

 MMsINC code: MMs02434925
Type: Ionized
Formula: C14H26N3O4+
SMILES:   O=C1N(CC[NH+](CCO)CCO)C(=O)NC12CCCCC2
InChI:   InChI=1/C14H25N3O4/c18-10-8-16(9-11-19)6-7-17-12(20)14(15-13(17)21)4-2-1-3-5-14/h18-19H,1-11H2,(H,15,21)/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)=19.4553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -0.97405  SlogP: -1.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999712  Sterimol/B1: 3.58105  Sterimol/B2: 3.93461  Sterimol/B3: 4.61263
  Sterimol/B4: 4.77966  Sterimol/L: 14.75 
 
 Surface and Volume Properties
  Accessible surface: 537.579  Positive charged surface: 439.245  Negative charged surface: 98.3339  Volume: 295.25
  Hydrophobic surface: 364.834  Hydrophilic surface: 172.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02434924
NCID-ZINC05063166