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


IBS-ZINC04862971

 MMsINC code: MMs01902576
Type: Ionized
Formula: C18H24FN4O+
SMILES:   Fc1cc2c3N=CN(CC[NH+](C(C)C)C(C)C)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C18H23FN4O/c1-11(2)23(12(3)4)8-7-22-10-20-16-14-9-13(19)5-6-15(14)21-17(16)18(22)24/h5-6,9-12,21H,7-8H2,1-4H3/p+1

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)=37.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.415 g/mol  logS: -3.90188  SlogP: 2.1243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904959  Sterimol/B1: 1.97292  Sterimol/B2: 3.61052  Sterimol/B3: 4.77317
  Sterimol/B4: 6.68624  Sterimol/L: 17.0811 
 
 Surface and Volume Properties
  Accessible surface: 581.883  Positive charged surface: 370.487  Negative charged surface: 205.674  Volume: 329.875
  Hydrophobic surface: 418.299  Hydrophilic surface: 163.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01902575
IBS-ZINC04862971