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


ASINEX-ZINC00626406

 MMsINC code: MMs00142717
Type: Tautomer
Formula: C22H19FN2O3
SMILES:   Fc1cc(ccc1)C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C22H19FN2O3/c1-13(26)19-20(14-5-4-6-16(23)11-14)25(22(28)21(19)27)10-9-15-12-24-18-8-3-2-7-17(15)18/h2-8,11-12,20,24,26H,9-10H2,1H3/b19-13-/t20-/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)=93.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.403 g/mol  logS: -4.51631  SlogP: 3.92957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783269  Sterimol/B1: 2.53375  Sterimol/B2: 5.32638  Sterimol/B3: 5.47796
  Sterimol/B4: 5.59906  Sterimol/L: 16.5194 
 
 Surface and Volume Properties
  Accessible surface: 586.231  Positive charged surface: 302.565  Negative charged surface: 279.221  Volume: 345.875
  Hydrophobic surface: 428.618  Hydrophilic surface: 157.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs00142714
ASINEX-ZINC00626406