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


COMGENEX-ZINC04562130

 MMsINC code: MMs01146679
Type: Ionized
Formula: C20H29FN5OS+
SMILES:   s1nc(nc1N1CC[NH+](CC1)CCNC(=O)CCCC)Cc1ccc(F)cc1
InChI:   InChI=1/C20H28FN5OS/c1-2-3-4-19(27)22-9-10-25-11-13-26(14-12-25)20-23-18(24-28-20)15-16-5-7-17(21)8-6-16/h5-8H,2-4,9-15H2,1H3,(H,22,27)/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)=78.6553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -4.61471  SlogP: 1.27927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284222  Sterimol/B1: 3.27656  Sterimol/B2: 4.21089  Sterimol/B3: 4.60841
  Sterimol/B4: 4.82321  Sterimol/L: 24.2291 
 
 Surface and Volume Properties
  Accessible surface: 739.281  Positive charged surface: 564.527  Negative charged surface: 174.754  Volume: 395.125
  Hydrophobic surface: 601.591  Hydrophilic surface: 137.69
 
 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:


MMs01146678
COMGENEX-ZINC04562130