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


IBS-ZINC01280223

 MMsINC code: MMs01765896
Type: Tautomer
Formula: C19H18N2
SMILES:   [nH]1c2C3N(Cc4c3cccc4)C(Cc2c2c1cccc2)C
InChI:   InChI=1/C19H18N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-9,12,19-20H,10-11H2,1H3/t12-,19+/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)=77.4525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.367 g/mol  logS: -4.10053  SlogP: 4.37937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046152  Sterimol/B1: 2.3358  Sterimol/B2: 2.5728  Sterimol/B3: 3.45502
  Sterimol/B4: 9.1951  Sterimol/L: 13.9952 
 
 Surface and Volume Properties
  Accessible surface: 501.038  Positive charged surface: 302.673  Negative charged surface: 192.953  Volume: 280.375
  Hydrophobic surface: 457.295  Hydrophilic surface: 43.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01765895
IBS-ZINC01280223