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


IBS-ZINC06759927

 MMsINC code: MMs01970308
Type: Neutral
Formula: C20H25F3N4O2
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)CC)C(=O)NC(COC)C
InChI:   InChI=1/C20H25F3N4O2/c1-4-13-5-7-14(8-6-13)16-9-17(20(21,22)23)27-18(26-16)15(10-24-27)19(28)25-12(2)11-29-3/h5-8,10,12,16-17,26H,4,9,11H2,1-3H3,(H,25,28)/t12-,16+,17+/m0/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)=127.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.44 g/mol  logS: -4.62927  SlogP: 4.48137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111621  Sterimol/B1: 2.36669  Sterimol/B2: 3.88601  Sterimol/B3: 4.51476
  Sterimol/B4: 10.4765  Sterimol/L: 16.3173 
 
 Surface and Volume Properties
  Accessible surface: 666.519  Positive charged surface: 435.714  Negative charged surface: 230.806  Volume: 371.5
  Hydrophobic surface: 473.525  Hydrophilic surface: 192.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.