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


ASINEX-ZINC00647051

 MMsINC code: MMs00145024
Type: Neutral
Formula: C19H21F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)N1CCCCC1
InChI:   InChI=1/C19H21F3N4O/c20-19(21,22)16-11-15(13-7-3-1-4-8-13)24-17-14(12-23-26(16)17)18(27)25-9-5-2-6-10-25/h1,3-4,7-8,12,15-16,24H,2,5-6,9-11H2/t15-,16+/m1/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)=119.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -3.81844  SlogP: 4.7804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956175  Sterimol/B1: 2.31008  Sterimol/B2: 3.10344  Sterimol/B3: 4.13924
  Sterimol/B4: 9.32695  Sterimol/L: 15.3849 
 
 Surface and Volume Properties
  Accessible surface: 601.25  Positive charged surface: 355.282  Negative charged surface: 245.968  Volume: 335.625
  Hydrophobic surface: 456.311  Hydrophilic surface: 144.939
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.