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


PUBCHEM-ZINC05162342

 MMsINC code: MMs03217822
Type: Neutral
Formula: C18H18N2
SMILES:   n1c2c(ccc1CNCCc1ccccc1)cccc2
InChI:   InChI=1/C18H18N2/c1-2-6-15(7-3-1)12-13-19-14-17-11-10-16-8-4-5-9-18(16)20-17/h1-11,19H,12-14H2

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)=66.0878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.356 g/mol  logS: -3.69621  SlogP: 3.83347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255906  Sterimol/B1: 3.19242  Sterimol/B2: 3.29253  Sterimol/B3: 3.93558
  Sterimol/B4: 4.54495  Sterimol/L: 18.3672 
 
 Surface and Volume Properties
  Accessible surface: 546.997  Positive charged surface: 333.173  Negative charged surface: 208.828  Volume: 280.75
  Hydrophobic surface: 509.272  Hydrophilic surface: 37.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03217823
PUBCHEM-ZINC05162342