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


CHEMDIV-ZINC00223926

 MMsINC code: MMs00844175
Type: Neutral
Formula: C19H18FN3O2
SMILES:   Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCC2OCCC2)ccc1
InChI:   InChI=1/C19H18FN3O2/c20-14-3-1-4-15(10-14)23-12-22-17-9-13(6-7-18(17)23)19(24)21-11-16-5-2-8-25-16/h1,3-4,6-7,9-10,12,16H,2,5,8,11H2,(H,21,24)/t16-/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)=79.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.37 g/mol  logS: -4.65858  SlogP: 3.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241994  Sterimol/B1: 2.16235  Sterimol/B2: 3.90722  Sterimol/B3: 3.93238
  Sterimol/B4: 6.06684  Sterimol/L: 18.0572 
 
 Surface and Volume Properties
  Accessible surface: 599.795  Positive charged surface: 374.812  Negative charged surface: 224.983  Volume: 317.25
  Hydrophobic surface: 518.668  Hydrophilic surface: 81.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.