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


IBS-ZINC01108807

 MMsINC code: MMs01761403
Type: Neutral
Formula: C22H19FN4O3
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)c1ncccc1
InChI:   InChI=1/C22H19FN4O3/c23-16-7-5-15(6-8-16)20(28)18-19(17-4-1-2-9-25-17)27(22(30)21(18)29)12-3-11-26-13-10-24-14-26/h1-2,4-10,13-14,18-19H,3,11-12H2/t18-,19+/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)=68.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.417 g/mol  logS: -3.44504  SlogP: 2.8209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121276  Sterimol/B1: 2.45611  Sterimol/B2: 3.35828  Sterimol/B3: 6.67756
  Sterimol/B4: 9.05053  Sterimol/L: 17.5399 
 
 Surface and Volume Properties
  Accessible surface: 670.632  Positive charged surface: 398.885  Negative charged surface: 271.747  Volume: 371.125
  Hydrophobic surface: 531.848  Hydrophilic surface: 138.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01761405
IBS-ZINC01108807


MMs01761404
IBS-ZINC01108807


MMs01761406
IBS-ZINC01108807


MMs01761407
IBS-ZINC01108807