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


ENAMINE-ZINC05173597

 MMsINC code: MMs01594999
Type: Neutral
Formula: C23H19N3O3
SMILES:   O(C(=O)c1ccc(N\2Cc3c(cccc3)/C/2=N\C(=O)Nc2ccccc2)cc1)C
InChI:   InChI=1/C23H19N3O3/c1-29-22(27)16-11-13-19(14-12-16)26-15-17-7-5-6-10-20(17)21(26)25-23(28)24-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,24,28)/b25-21+

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)=113.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.423 g/mol  logS: -5.90017  SlogP: 4.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283078  Sterimol/B1: 3.26047  Sterimol/B2: 3.73932  Sterimol/B3: 3.80944
  Sterimol/B4: 7.93827  Sterimol/L: 19.5092 
 
 Surface and Volume Properties
  Accessible surface: 650.215  Positive charged surface: 398.081  Negative charged surface: 252.134  Volume: 366.375
  Hydrophobic surface: 548.97  Hydrophilic surface: 101.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.