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


ASINEX-ZINC03848828

 MMsINC code: MMs00290532
Type: Neutral
Formula: C20H20N2O3
SMILES:   O1c2cc(ccc2OC1)CNCc1cc2c(nc1O)c(cc(c2)C)C
InChI:   InChI=1/C20H20N2O3/c1-12-5-13(2)19-15(6-12)8-16(20(23)22-19)10-21-9-14-3-4-17-18(7-14)25-11-24-17/h3-8,21H,9-11H2,1-2H3,(H,22,23)

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)=71.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.02062  SlogP: 4.10854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880894  Sterimol/B1: 2.13971  Sterimol/B2: 3.81219  Sterimol/B3: 4.36692
  Sterimol/B4: 7.20715  Sterimol/L: 17.9387 
 
 Surface and Volume Properties
  Accessible surface: 611.557  Positive charged surface: 406.224  Negative charged surface: 200.022  Volume: 327.375
  Hydrophobic surface: 468.245  Hydrophilic surface: 143.312
 
 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


MMs00290533
ASINEX-ZINC03848828