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


CHEMBLOCK-ZINC04751404

 MMsINC code: MMs00576668
Type: Neutral
Formula: C22H18FN3O3
SMILES:   Fc1cc(N2C(=O)C3C(C4N(CCC4)C34c3c(NC4=O)cccc3)C2=O)ccc1
InChI:   InChI=1/C22H18FN3O3/c23-12-5-3-6-13(11-12)26-19(27)17-16-9-4-10-25(16)22(18(17)20(26)28)14-7-1-2-8-15(14)24-21(22)29/h1-3,5-8,11,16-18H,4,9-10H2,(H,24,29)/t16-,17-,18-,22+/m1/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)=149.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.402 g/mol  logS: -4.54301  SlogP: 2.5684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140512  Sterimol/B1: 2.52844  Sterimol/B2: 3.73352  Sterimol/B3: 6.32906
  Sterimol/B4: 7.37166  Sterimol/L: 14.7504 
 
 Surface and Volume Properties
  Accessible surface: 575.353  Positive charged surface: 311.369  Negative charged surface: 263.984  Volume: 340
  Hydrophobic surface: 446.139  Hydrophilic surface: 129.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.