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


IFLAB-ZINC01911097

 MMsINC code: MMs01987897
Type: Ionized
Formula: C15H20IN4O+
SMILES:   Ic1cc2c(ncnc2NCCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C15H19IN4O/c16-12-2-3-14-13(10-12)15(19-11-18-14)17-4-1-5-20-6-8-21-9-7-20/h2-3,10-11H,1,4-9H2,(H,17,18,19)/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)=58.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.256 g/mol  logS: -3.60041  SlogP: 0.9515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255169  Sterimol/B1: 3.00376  Sterimol/B2: 3.37925  Sterimol/B3: 5.08597
  Sterimol/B4: 6.70545  Sterimol/L: 17.0296 
 
 Surface and Volume Properties
  Accessible surface: 586.33  Positive charged surface: 396.077  Negative charged surface: 184.846  Volume: 309.375
  Hydrophobic surface: 465.889  Hydrophilic surface: 120.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01987896
IFLAB-ZINC01911097