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


ASINEX-ZINC00865617

 MMsINC code: MMs00199485
Type: Neutral
Formula: C19H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)NC1CCCC1
InChI:   InChI=1/C19H21F3N4O/c20-19(21,22)16-10-14(12-6-2-1-3-7-12)24-17-11-15(25-26(16)17)18(27)23-13-8-4-5-9-13/h1-3,6-7,11,13-14,16,24H,4-5,8-10H2,(H,23,27)/t14-,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)=88.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -4.27912  SlogP: 4.8267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101592  Sterimol/B1: 2.41316  Sterimol/B2: 3.3008  Sterimol/B3: 5.3962
  Sterimol/B4: 7.56781  Sterimol/L: 17.0199 
 
 Surface and Volume Properties
  Accessible surface: 606.62  Positive charged surface: 350.825  Negative charged surface: 255.795  Volume: 334
  Hydrophobic surface: 439.046  Hydrophilic surface: 167.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.