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


CHEMDIV-ZINC06803422

MMsINC code: MMs01030577

Type: Neutral
Formula: C22H26N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC(CC)C)Cc1ccccc1C
InChI:   InChI=1/C22H26N2O2/c1-4-16(3)23-13-19-18-11-7-8-12-20(18)24(21(19)22(25)26)14-17-10-6-5-9-15(17)2/h5-12,16,23H,4,13-14H2,1-3H3,(H,25,26)/t16-/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)=100.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.52962  SlogP: 5.11712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191851  Sterimol/B1: 2.59867  Sterimol/B2: 5.64858  Sterimol/B3: 5.787
  Sterimol/B4: 6.52506  Sterimol/L: 13.4593 
 
 Surface and Volume Properties
  Accessible surface: 600.896  Positive charged surface: 388.393  Negative charged surface: 207.862  Volume: 359.125
  Hydrophobic surface: 479.638  Hydrophilic surface: 121.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.