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


ASINEX-ZINC02474741

 MMsINC code: MMs00272375
Type: Neutral
Formula: C21H25F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N1CCCCCC1
InChI:   InChI=1/C21H25F3N4O/c1-14-6-8-15(9-7-14)16-12-18(21(22,23)24)28-19(25-16)13-17(26-28)20(29)27-10-4-2-3-5-11-27/h6-9,13,16,18,25H,2-5,10-12H2,1H3/t16-,18-/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)=119.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.452 g/mol  logS: -4.64705  SlogP: 5.47892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147372  Sterimol/B1: 2.10587  Sterimol/B2: 4.68254  Sterimol/B3: 4.82036
  Sterimol/B4: 8.70921  Sterimol/L: 15.5692 
 
 Surface and Volume Properties
  Accessible surface: 612.597  Positive charged surface: 379.941  Negative charged surface: 232.655  Volume: 365.25
  Hydrophobic surface: 470.764  Hydrophilic surface: 141.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.