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


PUBCHEM-ZINC05883319

 MMsINC code: MMs03427355
Type: Tautomer
Formula: C19H18FN3O3
SMILES:   Fc1ccc(cc1)Cc1oc(cc1)C(=O)CC(=O)c1nc([nH]n1)CCC
InChI:   InChI=1/C19H18FN3O3/c1-2-3-18-21-19(23-22-18)16(25)11-15(24)17-9-8-14(26-17)10-12-4-6-13(20)7-5-12/h4-9H,2-3,10-11H2,1H3,(H,21,22,23)

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)=71.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.369 g/mol  logS: -4.81296  SlogP: 3.53574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388318  Sterimol/B1: 2.51763  Sterimol/B2: 4.51775  Sterimol/B3: 4.63503
  Sterimol/B4: 5.94028  Sterimol/L: 19.6077 
 
 Surface and Volume Properties
  Accessible surface: 639.901  Positive charged surface: 395.159  Negative charged surface: 244.743  Volume: 328.875
  Hydrophobic surface: 478.314  Hydrophilic surface: 161.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs03427354
PUBCHEM-ZINC05883319