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


COMGENEX-ZINC04925676

 MMsINC code: MMs01169870
Type: Ionized
Formula: C21H29FN5OS+
SMILES:   s1nc(nc1N1CCC(CC1)C(=O)NCC[NH+]1CCCC1)Cc1ccc(F)cc1
InChI:   InChI=1/C21H28FN5OS/c22-18-5-3-16(4-6-18)15-19-24-21(29-25-19)27-12-7-17(8-13-27)20(28)23-9-14-26-10-1-2-11-26/h3-6,17H,1-2,7-15H2,(H,23,28)/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)=52.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -4.08754  SlogP: 1.27927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501205  Sterimol/B1: 3.45308  Sterimol/B2: 4.19923  Sterimol/B3: 4.80215
  Sterimol/B4: 5.10765  Sterimol/L: 22.4222 
 
 Surface and Volume Properties
  Accessible surface: 728.186  Positive charged surface: 560.449  Negative charged surface: 167.737  Volume: 403.125
  Hydrophobic surface: 615.045  Hydrophilic surface: 113.141
 
 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:


MMs01169869
COMGENEX-ZINC04925676