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


ASINEX-ZINC00226553

MMsINC code: MMs00094410

Type: Neutral
Formula: C21H20N2O2
SMILES:   O(CC)c1ccccc1C(=O)N(Cc1ccccc1)c1ncccc1
InChI:   InChI=1/C21H20N2O2/c1-2-25-19-13-7-6-12-18(19)21(24)23(20-14-8-9-15-22-20)16-17-10-4-3-5-11-17/h3-15H,2,16H2,1H3

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)=158.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -4.44749  SlogP: 4.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613988  Sterimol/B1: 3.27534  Sterimol/B2: 3.59953  Sterimol/B3: 3.91663
  Sterimol/B4: 7.94485  Sterimol/L: 15.3677 
 
 Surface and Volume Properties
  Accessible surface: 579.973  Positive charged surface: 365.303  Negative charged surface: 214.67  Volume: 332.25
  Hydrophobic surface: 525.843  Hydrophilic surface: 54.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.