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


COMGENEX-ZINC04923197

 MMsINC code: MMs01169368
Type: Neutral
Formula: C20H17FN3O3-
SMILES:   Fc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCC(=O)[O-])cc1
InChI:   InChI=1/C20H18FN3O3/c1-13-19(14-5-3-2-4-6-14)20(22-17(25)11-12-18(26)27)24(23-13)16-9-7-15(21)8-10-16/h2-10H,11-12H2,1H3,(H,22,25)(H,26,27)/p-1

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)=85.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.372 g/mol  logS: -5.10702  SlogP: 2.45542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940886  Sterimol/B1: 2.05582  Sterimol/B2: 2.79338  Sterimol/B3: 4.49703
  Sterimol/B4: 11.4074  Sterimol/L: 14.9798 
 
 Surface and Volume Properties
  Accessible surface: 608.926  Positive charged surface: 323.27  Negative charged surface: 285.656  Volume: 337.875
  Hydrophobic surface: 481.071  Hydrophilic surface: 127.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   

Ions/Tautomers related molecules


MMs01169369
COMGENEX-ZINC04923197