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


COMGENEX-ZINC04752476

 MMsINC code: MMs01157207
Type: Neutral
Formula: C21H27FN4OS
SMILES:   s1nc(nc1N1CCN(CC1)C(=O)CCC1CCCC1)Cc1ccc(F)cc1
InChI:   InChI=1/C21H27FN4OS/c22-18-8-5-17(6-9-18)15-19-23-21(28-24-19)26-13-11-25(12-14-26)20(27)10-7-16-3-1-2-4-16/h5-6,8-9,16H,1-4,7,10-15H2

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)=124.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -6.07884  SlogP: 3.88697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472518  Sterimol/B1: 2.88778  Sterimol/B2: 4.35617  Sterimol/B3: 5.03008
  Sterimol/B4: 6.61001  Sterimol/L: 18.9011 
 
 Surface and Volume Properties
  Accessible surface: 690.845  Positive charged surface: 513.104  Negative charged surface: 177.74  Volume: 381.125
  Hydrophobic surface: 614.203  Hydrophilic surface: 76.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.