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


PUBCHEM-ZINC03725668

 MMsINC code: MMs03057976
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(CC)c1cc(ccc1OC)C(N1CCNCC1)c1cc(OC)ccc1
InChI:   InChI=1/C21H28N2O3/c1-4-26-20-15-17(8-9-19(20)25-3)21(23-12-10-22-11-13-23)16-6-5-7-18(14-16)24-2/h5-9,14-15,21-22H,4,10-13H2,1-3H3/t21-/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)=129.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.41836  SlogP: 3.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308862  Sterimol/B1: 2.46309  Sterimol/B2: 4.58593  Sterimol/B3: 7.78981
  Sterimol/B4: 8.92769  Sterimol/L: 13.7741 
 
 Surface and Volume Properties
  Accessible surface: 647.679  Positive charged surface: 531.026  Negative charged surface: 116.653  Volume: 365.125
  Hydrophobic surface: 568.645  Hydrophilic surface: 79.034
 
 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


MMs03057977
PUBCHEM-ZINC03725668