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


ENAMINE-ZINC03360278

 MMsINC code: MMs01395475
Type: Neutral
Formula: C23H19N3O2
SMILES:   O(C)c1ccc2c(cccc2)c1\C=N\N=C\1/c2c(N(CC=C)C/1=O)cccc2
InChI:   InChI=1/C23H19N3O2/c1-3-14-26-20-11-7-6-10-18(20)22(23(26)27)25-24-15-19-17-9-5-4-8-16(17)12-13-21(19)28-2/h3-13,15H,1,14H2,2H3/b24-15+,25-22+

Download   format file 
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)=141.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -6.46113  SlogP: 4.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209728  Sterimol/B1: 2.27595  Sterimol/B2: 2.42092  Sterimol/B3: 3.53747
  Sterimol/B4: 8.40336  Sterimol/L: 17.9621 
 
 Surface and Volume Properties
  Accessible surface: 620.912  Positive charged surface: 367.333  Negative charged surface: 242.364  Volume: 362
  Hydrophobic surface: 482.202  Hydrophilic surface: 138.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.