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


ASINEX-ZINC04373649

 MMsINC code: MMs00327907
Type: Neutral
Formula: C11H21N3O3
SMILES:   O1CCN(CC1)CCNC(=O)N1CCOCC1
InChI:   InChI=1/C11H21N3O3/c15-11(14-5-9-17-10-6-14)12-1-2-13-3-7-16-8-4-13/h1-10H2,(H,12,15)

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)=48.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.307 g/mol  logS: 0.02081  SlogP: -0.6396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464305  Sterimol/B1: 2.70881  Sterimol/B2: 3.06286  Sterimol/B3: 3.57634
  Sterimol/B4: 5.08458  Sterimol/L: 15.1135 
 
 Surface and Volume Properties
  Accessible surface: 479.787  Positive charged surface: 427.114  Negative charged surface: 52.6724  Volume: 237.875
  Hydrophobic surface: 410.756  Hydrophilic surface: 69.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00327908
ASINEX-ZINC04373649