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


CHEMBRIDGE-ZINC01187447

 MMsINC code: MMs00683839
Type: Neutral
Formula: C24H19N3O3
SMILES:   O1CCN(CC1)c1cc(Nc2ccccc2)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C24H19N3O3/c28-23-16-8-4-5-9-17(16)24-21-20(23)18(25-15-6-2-1-3-7-15)14-19(22(21)26-30-24)27-10-12-29-13-11-27/h1-9,14,25H,10-13H2

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)=236.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -6.53961  SlogP: 4.6194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668541  Sterimol/B1: 2.84738  Sterimol/B2: 3.18242  Sterimol/B3: 4.01876
  Sterimol/B4: 9.15954  Sterimol/L: 15.4148 
 
 Surface and Volume Properties
  Accessible surface: 617.418  Positive charged surface: 388.479  Negative charged surface: 224.39  Volume: 363.125
  Hydrophobic surface: 523.654  Hydrophilic surface: 93.764
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.