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


ENAMINE-ZINC06561184

 MMsINC code: MMs01674731
Type: Neutral
Formula: C24H23N3O3
SMILES:   OC(=O)c1c2c(nc3c1cccc3)\C(\CN(C2)CC)=C/c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C24H23N3O3/c1-3-27-13-17(12-16-8-10-18(11-9-16)25-15(2)28)23-20(14-27)22(24(29)30)19-6-4-5-7-21(19)26-23/h4-12H,3,13-14H2,1-2H3,(H,25,28)(H,29,30)/b17-12+

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)=111.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.90956  SlogP: 4.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304322  Sterimol/B1: 2.50676  Sterimol/B2: 2.52749  Sterimol/B3: 4.25103
  Sterimol/B4: 9.74805  Sterimol/L: 19.246 
 
 Surface and Volume Properties
  Accessible surface: 673.698  Positive charged surface: 404.508  Negative charged surface: 263.963  Volume: 383.625
  Hydrophobic surface: 494.867  Hydrophilic surface: 178.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.