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


ASINEX-ZINC01359147

 MMsINC code: MMs00245421
Type: Neutral
Formula: C20H19FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1cc2cc(ccc2nc1O)C)CCO
InChI:   InChI=1/C20H19FN2O3/c1-13-2-7-18-15(10-13)11-16(19(25)22-18)12-23(8-9-24)20(26)14-3-5-17(21)6-4-14/h2-7,10-11,24H,8-9,12H2,1H3,(H,22,25)

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)=102.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.381 g/mol  logS: -4.29713  SlogP: 3.28902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211098  Sterimol/B1: 2.42198  Sterimol/B2: 5.3644  Sterimol/B3: 7.17398
  Sterimol/B4: 7.1969  Sterimol/L: 13.8034 
 
 Surface and Volume Properties
  Accessible surface: 585.663  Positive charged surface: 350.688  Negative charged surface: 231.17  Volume: 329.125
  Hydrophobic surface: 444.146  Hydrophilic surface: 141.517
 
 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.