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


PUBCHEM-ZINC03725482

 MMsINC code: MMs03057828
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(CC)c1ccccc1C(N1CCNCC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C21H28N2O3/c1-4-26-20-8-6-5-7-17(20)21(23-13-11-22-12-14-23)18-15-16(24-2)9-10-19(18)25-3/h5-10,15,21-22H,4,11-14H2,1-3H3/t21-/m0/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)=130.615 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: 0.552678  Sterimol/B1: 2.57735  Sterimol/B2: 3.41038  Sterimol/B3: 7.3782
  Sterimol/B4: 8.83668  Sterimol/L: 11.8109 
 
 Surface and Volume Properties
  Accessible surface: 603.828  Positive charged surface: 486.713  Negative charged surface: 117.115  Volume: 365.125
  Hydrophobic surface: 545.581  Hydrophilic surface: 58.247
 
 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


MMs03057829
PUBCHEM-ZINC03725482