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


COMGENEX-ZINC06739690

 MMsINC code: MMs01198566
Type: Neutral
Formula: C21H20N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC1CC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H20N2O3/c24-21(23-14-6-7-14)10-16(13-5-8-19-20(9-13)26-12-25-19)17-11-22-18-4-2-1-3-15(17)18/h1-5,8-9,11,14,16,22H,6-7,10,12H2,(H,23,24)/t16-/m0/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)=87.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -3.91424  SlogP: 3.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153144  Sterimol/B1: 2.48321  Sterimol/B2: 3.33014  Sterimol/B3: 5.92135
  Sterimol/B4: 9.31264  Sterimol/L: 16.3112 
 
 Surface and Volume Properties
  Accessible surface: 621.514  Positive charged surface: 399.035  Negative charged surface: 219.712  Volume: 336.125
  Hydrophobic surface: 451.963  Hydrophilic surface: 169.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.