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


NCID-ZINC00897977

 MMsINC code: MMs02217981
Type: Tautomer
Formula: C18H20N2
SMILES:   [nH]1c2c(CN3C/C(/C(CC3)C2=C)=C\C)c2c1cccc2
InChI:   InChI=1/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3+/t14-/m1/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)=87.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -3.27068  SlogP: 4.2293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364868  Sterimol/B1: 2.45182  Sterimol/B2: 3.18332  Sterimol/B3: 5.39703
  Sterimol/B4: 7.49564  Sterimol/L: 12.664 
 
 Surface and Volume Properties
  Accessible surface: 483.723  Positive charged surface: 330.644  Negative charged surface: 149.584  Volume: 275.5
  Hydrophobic surface: 410.009  Hydrophilic surface: 73.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs02217980
NCID-ZINC00897977