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


CHEMDIV-ZINC00216738

 MMsINC code: MMs00841990
Type: Tautomer
Formula: C19H20N2
SMILES:   n1(cc(c2c1cccc2)CN1CCc2c(C1)cccc2)C
InChI:   InChI=1/C19H20N2/c1-20-12-17(18-8-4-5-9-19(18)20)14-21-11-10-15-6-2-3-7-16(15)13-21/h2-9,12H,10-11,13-14H2,1H3

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)=61.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.383 g/mol  logS: -3.39201  SlogP: 4.62857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174663  Sterimol/B1: 2.14561  Sterimol/B2: 3.80068  Sterimol/B3: 4.45444
  Sterimol/B4: 7.33898  Sterimol/L: 13.7665 
 
 Surface and Volume Properties
  Accessible surface: 532.948  Positive charged surface: 356.518  Negative charged surface: 171.942  Volume: 291.125
  Hydrophobic surface: 516.538  Hydrophilic surface: 16.41
 
 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:


MMs00841989
CHEMDIV-ZINC00216738