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


CHEMBRIDGE-ZINC01070870

 MMsINC code: MMs00658175
Type: Neutral
Formula: C22H24F4N6O
SMILES:   FC(F)C1Nc2n(nc(c2)C(=O)Nc2c(n(nc2C)Cc2ccccc2C)C)C(C1)C(F)F
InChI:   InChI=1/C22H24F4N6O/c1-11-6-4-5-7-14(11)10-31-13(3)19(12(2)29-31)28-22(33)16-9-18-27-15(20(23)24)8-17(21(25)26)32(18)30-16/h4-7,9,15,17,20-21,27H,8,10H2,1-3H3,(H,28,33)/t15-,17+/m0/s1

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)=134.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.467 g/mol  logS: -4.55104  SlogP: 5.76266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490532  Sterimol/B1: 3.20573  Sterimol/B2: 3.88752  Sterimol/B3: 4.46702
  Sterimol/B4: 6.79174  Sterimol/L: 19.9324 
 
 Surface and Volume Properties
  Accessible surface: 716.666  Positive charged surface: 397.157  Negative charged surface: 319.509  Volume: 407.875
  Hydrophobic surface: 489.461  Hydrophilic surface: 227.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.