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


ENAMINE-ZINC04864665

 MMsINC code: MMs01559204
Type: Tautomer
Formula: C28H20N4
SMILES:   [nH]1c2c(nc1/C(=C/c1ccc(N(c3ccccc3)c3ccccc3)cc1)/C#N)cccc2
InChI:   InChI=1/C28H20N4/c29-20-22(28-30-26-13-7-8-14-27(26)31-28)19-21-15-17-25(18-16-21)32(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-19H,(H,30,31)/b22-19+

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)=141.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.496 g/mol  logS: -7.84577  SlogP: 7.09688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374447  Sterimol/B1: 2.45866  Sterimol/B2: 3.36566  Sterimol/B3: 4.40004
  Sterimol/B4: 9.48248  Sterimol/L: 19.971 
 
 Surface and Volume Properties
  Accessible surface: 707.888  Positive charged surface: 384.358  Negative charged surface: 323.53  Volume: 412.75
  Hydrophobic surface: 619.984  Hydrophilic surface: 87.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01559203
ENAMINE-ZINC04864665