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


PUBCHEM-ZINC05932662

 MMsINC code: MMs03450577
Type: Neutral
Formula: C25H20N4O
SMILES:   O=C1N(Cc2c1c1c3c(n(c1c1n(c4c(c12)cccc4)CCC#N)C)cccc3)C
InChI:   InChI=1/C25H20N4O/c1-27-14-17-20-16-9-4-6-11-19(16)29(13-7-12-26)24(20)23-21(22(17)25(27)30)15-8-3-5-10-18(15)28(23)2/h3-6,8-11H,7,13-14H2,1-2H3

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)=175.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.462 g/mol  logS: -5.86789  SlogP: 5.83068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332978  Sterimol/B1: 2.51168  Sterimol/B2: 3.44686  Sterimol/B3: 4.33541
  Sterimol/B4: 10.5569  Sterimol/L: 15.5042 
 
 Surface and Volume Properties
  Accessible surface: 609.112  Positive charged surface: 364.181  Negative charged surface: 222.582  Volume: 376.25
  Hydrophobic surface: 506.016  Hydrophilic surface: 103.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.