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


PUBCHEM-ZINC03848824

 MMsINC code: MMs03077802
Type: Neutral
Formula: C20H20N2O3
SMILES:   O1c2cc(ccc2OC1)CNCc1cc2cc(ccc2nc1O)CC
InChI:   InChI=1/C20H20N2O3/c1-2-13-3-5-17-15(7-13)9-16(20(23)22-17)11-21-10-14-4-6-18-19(8-14)25-12-24-18/h3-9,21H,2,10-12H2,1H3,(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)=67.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.37537  SlogP: 4.05407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672304  Sterimol/B1: 2.44885  Sterimol/B2: 3.63007  Sterimol/B3: 4.12254
  Sterimol/B4: 7.68547  Sterimol/L: 17.8656 
 
 Surface and Volume Properties
  Accessible surface: 613.154  Positive charged surface: 403.916  Negative charged surface: 202.751  Volume: 326.125
  Hydrophobic surface: 440.419  Hydrophilic surface: 172.735
 
 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


MMs03077803
PUBCHEM-ZINC03848824