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


PUBCHEM-ZINC00293852

 MMsINC code: MMs02651181
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C21H28N2O2/c1-3-24-19-11-9-18(10-12-19)17-22-13-15-23(16-14-22)20-7-5-6-8-21(20)25-4-2/h5-12H,3-4,13-17H2,1-2H3

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)=157.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.8821  SlogP: 4.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810146  Sterimol/B1: 2.40818  Sterimol/B2: 4.88799  Sterimol/B3: 5.55233
  Sterimol/B4: 6.06683  Sterimol/L: 18.933 
 
 Surface and Volume Properties
  Accessible surface: 663.663  Positive charged surface: 491.543  Negative charged surface: 172.121  Volume: 358.875
  Hydrophobic surface: 590.068  Hydrophilic surface: 73.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02651182
PUBCHEM-ZINC00293852