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


PUBCHEM-ZINC03738964

 MMsINC code: MMs03065599
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(CC)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C21H24N2O3/c1-4-26-21-15(6-5-7-18(21)25-3)19-20-14(10-11-22-19)16-12-13(24-2)8-9-17(16)23-20/h5-9,12,19,22-23H,4,10-11H2,1-3H3/t19-/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)=103.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.99832  SlogP: 3.91437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083525  Sterimol/B1: 2.54872  Sterimol/B2: 2.67114  Sterimol/B3: 5.76561
  Sterimol/B4: 7.49037  Sterimol/L: 18.3411 
 
 Surface and Volume Properties
  Accessible surface: 621.448  Positive charged surface: 473.096  Negative charged surface: 143.38  Volume: 349.625
  Hydrophobic surface: 546.668  Hydrophilic surface: 74.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03065600
PUBCHEM-ZINC03738964