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


PUBCHEM-ZINC04874916

 MMsINC code: MMs03180595
Type: Ionized
Formula: C19H22FN6OS+
SMILES:   s1cccc1Cn1nnnc1C([NH+]1CCC(CC1)C(=O)N)c1ccc(F)cc1
InChI:   InChI=1/C19H21FN6OS/c20-15-5-3-13(4-6-15)17(25-9-7-14(8-10-25)18(21)27)19-22-23-24-26(19)12-16-2-1-11-28-16/h1-6,11,14,17H,7-10,12H2,(H2,21,27)/p+1/t17-/m0/s1

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)=29.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -3.13322  SlogP: 1.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142099  Sterimol/B1: 4.20035  Sterimol/B2: 4.40026  Sterimol/B3: 5.15881
  Sterimol/B4: 5.99832  Sterimol/L: 16.0206 
 
 Surface and Volume Properties
  Accessible surface: 605.051  Positive charged surface: 352.943  Negative charged surface: 218.521  Volume: 367.125
  Hydrophobic surface: 452.814  Hydrophilic surface: 152.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03180594
PUBCHEM-ZINC04874916