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


COMGENEX-ZINC05096127

 MMsINC code: MMs01174217
Type: Neutral
Formula: C22H29FN4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)CCC1CCCC1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C22H29FN4OS/c1-16-15-26(12-13-27(16)21(28)11-8-17-4-2-3-5-17)22-24-20(25-29-22)14-18-6-9-19(23)10-7-18/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3/t16-/m1/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)=151.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -6.40605  SlogP: 4.27547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501902  Sterimol/B1: 2.40989  Sterimol/B2: 3.08348  Sterimol/B3: 4.42359
  Sterimol/B4: 10.0335  Sterimol/L: 19.0695 
 
 Surface and Volume Properties
  Accessible surface: 710.898  Positive charged surface: 525.315  Negative charged surface: 185.584  Volume: 398.5
  Hydrophobic surface: 630.974  Hydrophilic surface: 79.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.