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


AURORAFEINCHEMIE-ZINC05419851

 MMsINC code: MMs00475156
Type: Ionized
Formula: C12H22N3O3+
SMILES:   O1CC[NH+](CC1)CCN1C(=O)C(NC1=O)C(C)C
InChI:   InChI=1/C12H21N3O3/c1-9(2)10-11(16)15(12(17)13-10)4-3-14-5-7-18-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)/p+1/t10-/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)=31.0843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -0.93022  SlogP: -1.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906715  Sterimol/B1: 3.16157  Sterimol/B2: 3.62446  Sterimol/B3: 3.7381
  Sterimol/B4: 4.88271  Sterimol/L: 14.5146 
 
 Surface and Volume Properties
  Accessible surface: 489.926  Positive charged surface: 382.797  Negative charged surface: 107.129  Volume: 254
  Hydrophobic surface: 323.955  Hydrophilic surface: 165.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00475155
AURORAFEINCHEMIE-ZINC05419851