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


ASINEX-ZINC04487140

 MMsINC code: MMs00340717
Type: Neutral
Formula: C22H21FN2O5
SMILES:   Fc1ccccc1CNC(=O)C=1C(=O)N(c2c(cc(OC)c(OC)c2)C=1O)CC=C
InChI:   InChI=1/C22H21FN2O5/c1-4-9-25-16-11-18(30-3)17(29-2)10-14(16)20(26)19(22(25)28)21(27)24-12-13-7-5-6-8-15(13)23/h4-8,10-11,26H,1,9,12H2,2-3H3,(H,24,27)

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)=99.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.417 g/mol  logS: -4.62531  SlogP: 3.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754827  Sterimol/B1: 2.40825  Sterimol/B2: 3.68707  Sterimol/B3: 4.39824
  Sterimol/B4: 11.2526  Sterimol/L: 17.7133 
 
 Surface and Volume Properties
  Accessible surface: 681.753  Positive charged surface: 439.499  Negative charged surface: 242.254  Volume: 377
  Hydrophobic surface: 511.706  Hydrophilic surface: 170.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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: no related molecules available.