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


PUBCHEM-ZINC00096649

 MMsINC code: MMs02632502
Type: Neutral
Formula: C19H28N2O
SMILES:   OC(CN1CCCCCC1)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C19H28N2O/c1-15-16(2)21(19-10-6-5-9-18(15)19)14-17(22)13-20-11-7-3-4-8-12-20/h5-6,9-10,17,22H,3-4,7-8,11-14H2,1-2H3/t17-/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)=71.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -2.69392  SlogP: 3.76144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104836  Sterimol/B1: 2.68939  Sterimol/B2: 2.8974  Sterimol/B3: 4.49982
  Sterimol/B4: 7.82346  Sterimol/L: 14.6044 
 
 Surface and Volume Properties
  Accessible surface: 566.448  Positive charged surface: 398.254  Negative charged surface: 162.542  Volume: 327.25
  Hydrophobic surface: 537.22  Hydrophilic surface: 29.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02632503
PUBCHEM-ZINC00096649