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


CHEMDIV-ZINC06839366

 MMsINC code: MMs01045308
Type: Neutral
Formula: C20H22N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(CC)c1cc(ccc1C)C
InChI:   InChI=1/C20H22N2O2/c1-5-22(18-11-14(3)6-8-15(18)4)20(23)12-17-16-10-13(2)7-9-19(16)24-21-17/h6-11H,5,12H2,1-4H3

Download   format file 
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)=98.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.39182  SlogP: 4.34863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13349  Sterimol/B1: 2.09538  Sterimol/B2: 2.44803  Sterimol/B3: 5.52999
  Sterimol/B4: 8.48195  Sterimol/L: 14.5616 
 
 Surface and Volume Properties
  Accessible surface: 588.575  Positive charged surface: 345.014  Negative charged surface: 239.695  Volume: 325.25
  Hydrophobic surface: 527.247  Hydrophilic surface: 61.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.