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


ASINEX-ZINC01359398

 MMsINC code: MMs00245579
Type: Neutral
Formula: C21H21FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1cc2c(nc1O)c(C)c(cc2)C)CCO
InChI:   InChI=1/C21H21FN2O3/c1-13-3-4-16-11-17(20(26)23-19(16)14(13)2)12-24(9-10-25)21(27)15-5-7-18(22)8-6-15/h3-8,11,25H,9-10,12H2,1-2H3,(H,23,26)

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)=112.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.408 g/mol  logS: -4.4576  SlogP: 3.59744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154612  Sterimol/B1: 3.1944  Sterimol/B2: 5.43151  Sterimol/B3: 6.07305
  Sterimol/B4: 7.04009  Sterimol/L: 14.8514 
 
 Surface and Volume Properties
  Accessible surface: 605.329  Positive charged surface: 372.694  Negative charged surface: 229.434  Volume: 344.25
  Hydrophobic surface: 471.793  Hydrophilic surface: 133.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.