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


IBS-ZINC04870889

 MMsINC code: MMs01903832
Type: Tautomer
Formula: C23H20FN3O3
SMILES:   Fc1ccccc1C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C23H20FN3O3/c24-18-10-5-4-9-17(18)20-19(21(28)16-7-2-1-3-8-16)22(29)23(30)27(20)13-6-12-26-14-11-25-15-26/h1-5,7-11,14-15,20,29H,6,12-13H2/t20-/m0/s1

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)=75.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.429 g/mol  logS: -4.65192  SlogP: 4.0527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130858  Sterimol/B1: 2.66682  Sterimol/B2: 5.10031  Sterimol/B3: 5.80147
  Sterimol/B4: 5.95949  Sterimol/L: 17.2362 
 
 Surface and Volume Properties
  Accessible surface: 646.421  Positive charged surface: 393.054  Negative charged surface: 253.366  Volume: 378.875
  Hydrophobic surface: 510.004  Hydrophilic surface: 136.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01903831
IBS-ZINC04870889