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


PUBCHEM-ZINC05934323

 MMsINC code: MMs03452115
Type: Neutral
Formula: C25H18N4
SMILES:   [nH]1c2c(nc1/C(=C\c1c3c(n(c1)Cc1ccccc1)cccc3)/C#N)cccc2
InChI:   InChI=1/C25H18N4/c26-15-19(25-27-22-11-5-6-12-23(22)28-25)14-20-17-29(16-18-8-2-1-3-9-18)24-13-7-4-10-21(20)24/h1-14,17H,16H2,(H,27,28)/b19-14-

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)=104.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.447 g/mol  logS: -6.22245  SlogP: 5.89648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237441  Sterimol/B1: 2.35479  Sterimol/B2: 3.86589  Sterimol/B3: 5.97037
  Sterimol/B4: 8.61012  Sterimol/L: 15.0283 
 
 Surface and Volume Properties
  Accessible surface: 621.784  Positive charged surface: 330.098  Negative charged surface: 287.983  Volume: 374.125
  Hydrophobic surface: 518.198  Hydrophilic surface: 103.586
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.