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


PUBCHEM-ZINC06358410

 MMsINC code: MMs03684809
Type: Ionized
Formula: C13H28N3O3+
SMILES:   O(C(=O)C(NC(=O)NCCC[NH+](C)C)C(CC)C)C
InChI:   InChI=1/C13H27N3O3/c1-6-10(2)11(12(17)19-5)15-13(18)14-8-7-9-16(3)4/h10-11H,6-9H2,1-5H3,(H2,14,15,18)/p+1/t10-,11-/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)=-0.613128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.385 g/mol  logS: -1.33374  SlogP: -0.5921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561478  Sterimol/B1: 2.40939  Sterimol/B2: 2.83607  Sterimol/B3: 4.1549
  Sterimol/B4: 7.475  Sterimol/L: 17.8847 
 
 Surface and Volume Properties
  Accessible surface: 591.712  Positive charged surface: 496.938  Negative charged surface: 94.7735  Volume: 293.875
  Hydrophobic surface: 411.997  Hydrophilic surface: 179.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03684808
PUBCHEM-ZINC06358410