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


NIH-ZINC04103429

 MMsINC code: MMs02531978
Type: Neutral
Formula: C22H23FN6O2
SMILES:   Fc1ccc(cc1)Cn1nnnc1CN(CC1=Cc2c(NC1=O)cc(cc2)C)CCO
InChI:   InChI=1/C22H23FN6O2/c1-15-2-5-17-11-18(22(31)24-20(17)10-15)13-28(8-9-30)14-21-25-26-27-29(21)12-16-3-6-19(23)7-4-16/h2-7,10-11,30H,8-9,12-14H2,1H3,(H,24,31)

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)=100.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.464 g/mol  logS: -3.90124  SlogP: 2.53172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931756  Sterimol/B1: 3.44113  Sterimol/B2: 3.99903  Sterimol/B3: 5.46298
  Sterimol/B4: 7.14032  Sterimol/L: 19.7912 
 
 Surface and Volume Properties
  Accessible surface: 670.996  Positive charged surface: 385.97  Negative charged surface: 252.423  Volume: 389.875
  Hydrophobic surface: 524.359  Hydrophilic surface: 146.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02531979
NIH-ZINC04103429