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


CHEMBRIDGE-ZINC03904648

 MMsINC code: MMs00757406
Type: Tautomer
Formula: C18H18N2
SMILES:   n1c2c(n(CCC)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C18H18N2/c1-2-14-20-17-11-7-6-10-16(17)19-18(20)13-12-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/b13-12+

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)=51.4457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.356 g/mol  logS: -4.30667  SlogP: 4.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225622  Sterimol/B1: 2.03668  Sterimol/B2: 2.42474  Sterimol/B3: 3.12899
  Sterimol/B4: 9.28793  Sterimol/L: 16.0188 
 
 Surface and Volume Properties
  Accessible surface: 529.836  Positive charged surface: 309.985  Negative charged surface: 219.852  Volume: 280.375
  Hydrophobic surface: 488.602  Hydrophilic surface: 41.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00757405
CHEMBRIDGE-ZINC03904648