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


CHEMBRIDGE-ZINC02888373

 MMsINC code: MMs00736273
Type: Neutral
Formula: C22H25F3N6O3
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1cc(OC)c(OC)cc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C22H25F3N6O3/c1-33-17-5-4-14(10-18(17)34-2)15-11-19(22(23,24)25)31-20(28-15)12-16(29-31)21(32)27-6-3-8-30-9-7-26-13-30/h4-5,7,9-10,12-13,15,19,28H,3,6,8,11H2,1-2H3,(H,27,32)/t15-,19-/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)=117.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.475 g/mol  logS: -3.9183  SlogP: 4.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734472  Sterimol/B1: 2.50471  Sterimol/B2: 4.49556  Sterimol/B3: 5.26971
  Sterimol/B4: 9.44285  Sterimol/L: 21.2268 
 
 Surface and Volume Properties
  Accessible surface: 768.204  Positive charged surface: 539.232  Negative charged surface: 228.972  Volume: 416.875
  Hydrophobic surface: 533.262  Hydrophilic surface: 234.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.