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


PUBCHEM-ZINC05650007

 MMsINC code: MMs03336160
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C(=O)c1c2c(nc3c1cccc3)cccc2)CCN(CC)CC
InChI:   InChI=1/C20H22N2O2/c1-3-22(4-2)13-14-24-20(23)19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12H,3-4,13-14H2,1-2H3

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)=87.9739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -4.75414  SlogP: 3.8866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141905  Sterimol/B1: 4.384  Sterimol/B2: 4.79121  Sterimol/B3: 4.83471
  Sterimol/B4: 7.34728  Sterimol/L: 13.8157 
 
 Surface and Volume Properties
  Accessible surface: 587.186  Positive charged surface: 365.131  Negative charged surface: 210.758  Volume: 328.625
  Hydrophobic surface: 492.092  Hydrophilic surface: 95.094
 
 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


MMs03336161
PUBCHEM-ZINC05650007