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


PUBCHEM-ZINC05138100

 MMsINC code: MMs03210093
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC(O)CN1CCN(CC1)c1cc(OC)ccc1)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H28N2O4/c1-17(25)18-5-3-8-22(13-18)28-16-20(26)15-23-9-11-24(12-10-23)19-6-4-7-21(14-19)27-2/h3-8,13-14,20,26H,9-12,15-16H2,1-2H3/t20-/m1/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)=184.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.36385  SlogP: 2.4597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221177  Sterimol/B1: 3.26773  Sterimol/B2: 3.30303  Sterimol/B3: 3.39227
  Sterimol/B4: 6.45758  Sterimol/L: 22.6347 
 
 Surface and Volume Properties
  Accessible surface: 698.636  Positive charged surface: 492.186  Negative charged surface: 206.45  Volume: 381.125
  Hydrophobic surface: 587.84  Hydrophilic surface: 110.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03210094
PUBCHEM-ZINC05138100