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


COMGENEX-ZINC06690003

 MMsINC code: MMs01185222
Type: Neutral
Formula: C22H22FN3O4
SMILES:   Fc1ccccc1CC(=O)NCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O
InChI:   InChI=1/C22H22FN3O4/c23-17-6-2-1-4-14(17)11-21(27)24-12-20-25-18-10-15(22(28)29)7-8-19(18)26(20)13-16-5-3-9-30-16/h1-2,4,6-8,10,16H,3,5,9,11-13H2,(H,24,27)(H,28,29)/t16-/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)=62.0993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.433 g/mol  logS: -4.46531  SlogP: 3.44427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459523  Sterimol/B1: 3.53054  Sterimol/B2: 3.64764  Sterimol/B3: 5.05913
  Sterimol/B4: 5.9986  Sterimol/L: 19.9205 
 
 Surface and Volume Properties
  Accessible surface: 653.977  Positive charged surface: 401.074  Negative charged surface: 252.902  Volume: 378.625
  Hydrophobic surface: 491.537  Hydrophilic surface: 162.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules


MMs01185223
COMGENEX-ZINC06690003