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


ASINEX-ZINC03895821

 MMsINC code: MMs00292360
Type: Ionized
Formula: C13H31N3O2+2
SMILES:   O1CC[NH+](CCN(CC[NH+](CCOCC1)C)C)C
InChI:   InChI=1/C13H29N3O2/c1-14-4-6-15(2)8-10-17-12-13-18-11-9-16(3)7-5-14/h4-13H2,1-3H3/p+2

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)=98.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.41 g/mol  logS: 0.33045  SlogP: -3.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116138  Sterimol/B1: 2.11524  Sterimol/B2: 2.75008  Sterimol/B3: 3.95122
  Sterimol/B4: 9.10302  Sterimol/L: 12.8001 
 
 Surface and Volume Properties
  Accessible surface: 499.938  Positive charged surface: 495.168  Negative charged surface: 4.77036  Volume: 290.875
  Hydrophobic surface: 411.661  Hydrophilic surface: 88.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00292359
ASINEX-ZINC03895821