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


COMGENEX-ZINC04490866

 MMsINC code: MMs01141988
Type: Neutral
Formula: C19H25FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)CCC)Cc1ccc(F)cc1
InChI:   InChI=1/C19H25FN4OS/c1-2-3-18(25)21-13-15-8-10-24(11-9-15)19-22-17(23-26-19)12-14-4-6-16(20)7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H,21,25)

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)=86.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.70586  SlogP: 3.40067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463943  Sterimol/B1: 2.83323  Sterimol/B2: 3.50347  Sterimol/B3: 4.60064
  Sterimol/B4: 6.46146  Sterimol/L: 21.5728 
 
 Surface and Volume Properties
  Accessible surface: 670.136  Positive charged surface: 483.348  Negative charged surface: 186.788  Volume: 359.25
  Hydrophobic surface: 561.874  Hydrophilic surface: 108.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.