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


CHEMDIV-ZINC04787959

 MMsINC code: MMs00954557
Type: Neutral
Formula: C22H23N3O4
SMILES:   o1nc(cc1-c1cc(OC)ccc1OC)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-27-17-8-9-20(28-2)18(14-17)21-15-19(23-29-21)22(26)25-12-10-24(11-13-25)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3

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)=210.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.59082  SlogP: 3.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711612  Sterimol/B1: 2.52375  Sterimol/B2: 3.26366  Sterimol/B3: 5.78812
  Sterimol/B4: 8.5858  Sterimol/L: 19.7085 
 
 Surface and Volume Properties
  Accessible surface: 677.762  Positive charged surface: 478.786  Negative charged surface: 198.976  Volume: 371.625
  Hydrophobic surface: 598.855  Hydrophilic surface: 78.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.