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


PUBCHEM-ZINC05097090

 MMsINC code: MMs03199797
Type: Neutral
Formula: C22H36N2O2
SMILES:   O(C)c1ccccc1CN(C(=O)CC(C)C)CCCN1CCCCC1C
InChI:   InChI=1/C22H36N2O2/c1-18(2)16-22(25)24(17-20-11-5-6-12-21(20)26-4)15-9-14-23-13-8-7-10-19(23)3/h5-6,11-12,18-19H,7-10,13-17H2,1-4H3/t19-/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)=71.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.542 g/mol  logS: -3.89599  SlogP: 4.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642291  Sterimol/B1: 2.66002  Sterimol/B2: 3.93852  Sterimol/B3: 4.56437
  Sterimol/B4: 9.31976  Sterimol/L: 16.5952 
 
 Surface and Volume Properties
  Accessible surface: 666.42  Positive charged surface: 516.337  Negative charged surface: 150.083  Volume: 394.875
  Hydrophobic surface: 595.612  Hydrophilic surface: 70.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03199798
PUBCHEM-ZINC05097090