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


IBS-ZINC04736966

 MMsINC code: MMs01890999
Type: Ionized
Formula: C22H24F3N4O+
SMILES:   FC(F)(F)c1cc(N2CC[NH+](CC2)CC(=O)N2N=CCC2c2ccccc2)ccc1
InChI:   InChI=1/C22H23F3N4O/c23-22(24,25)18-7-4-8-19(15-18)28-13-11-27(12-14-28)16-21(30)29-20(9-10-26-29)17-5-2-1-3-6-17/h1-8,10,15,20H,9,11-14,16H2/p+1/t20-/m0/s1

Download   format file 
Drug Similarity  |  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)=130.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.455 g/mol  logS: -4.49566  SlogP: 2.7767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514712  Sterimol/B1: 2.50887  Sterimol/B2: 3.48375  Sterimol/B3: 4.32399
  Sterimol/B4: 8.84289  Sterimol/L: 17.4445 
 
 Surface and Volume Properties
  Accessible surface: 673.191  Positive charged surface: 413.641  Negative charged surface: 259.55  Volume: 384.375
  Hydrophobic surface: 491.466  Hydrophilic surface: 181.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01890998
IBS-ZINC04736966