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


PUBCHEM-ZINC03722910

 MMsINC code: MMs03056989
Type: Neutral
Formula: C22H21NO2
SMILES:   O(c1cc(ccc1)C1NCCc2c1ccc(OC)c2)c1ccccc1
InChI:   InChI=1/C22H21NO2/c1-24-19-10-11-21-16(14-19)12-13-23-22(21)17-6-5-9-20(15-17)25-18-7-3-2-4-8-18/h2-11,14-15,22-23H,12-13H2,1H3/t22-/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)=101.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.415 g/mol  logS: -4.91024  SlogP: 4.81807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550637  Sterimol/B1: 2.23644  Sterimol/B2: 3.56867  Sterimol/B3: 4.20821
  Sterimol/B4: 9.64143  Sterimol/L: 16.277 
 
 Surface and Volume Properties
  Accessible surface: 602.759  Positive charged surface: 409.542  Negative charged surface: 193.217  Volume: 335.125
  Hydrophobic surface: 571.751  Hydrophilic surface: 31.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03056990
PUBCHEM-ZINC03722910