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


PUBCHEM-ZINC03811968

 MMsINC code: MMs03076933
Type: Neutral
Formula: C22H20F5N5O2
SMILES:   Fc1cc(F)ccc1C(O)(C(N1CCN(c2ccc(cc2)C(F)(F)F)C1=O)C)Cn1ncnc1
InChI:   InChI=1/C22H20F5N5O2/c1-14(21(34,11-30-13-28-12-29-30)18-7-4-16(23)10-19(18)24)31-8-9-32(20(31)33)17-5-2-15(3-6-17)22(25,26)27/h2-7,10,12-14,34H,8-9,11H2,1H3/t14-,21-/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)=126.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.425 g/mol  logS: -5.19098  SlogP: 4.683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139319  Sterimol/B1: 2.0118  Sterimol/B2: 3.4057  Sterimol/B3: 6.74559
  Sterimol/B4: 7.74573  Sterimol/L: 18.2021 
 
 Surface and Volume Properties
  Accessible surface: 664.776  Positive charged surface: 358.631  Negative charged surface: 306.145  Volume: 397.375
  Hydrophobic surface: 461.713  Hydrophilic surface: 203.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.