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


CHEMDIV-ZINC00139786

 MMsINC code: MMs00834513
Type: Neutral
Formula: C17H22N2O
SMILES:   Oc1c2c(nc(C)c1CN1CCCCCC1)cccc2
InChI:   InChI=1/C17H22N2O/c1-13-15(12-19-10-6-2-3-7-11-19)17(20)14-8-4-5-9-16(14)18-13/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,18,20)

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)=84.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.75223  SlogP: 3.89122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175095  Sterimol/B1: 2.30482  Sterimol/B2: 3.72394  Sterimol/B3: 4.33422
  Sterimol/B4: 7.28846  Sterimol/L: 14.0198 
 
 Surface and Volume Properties
  Accessible surface: 495.951  Positive charged surface: 346.295  Negative charged surface: 145.356  Volume: 278.625
  Hydrophobic surface: 441.924  Hydrophilic surface: 54.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00834514
CHEMDIV-ZINC00139786