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


IBS-ZINC02394191

 MMsINC code: MMs01849616
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(CC)c1ccc(N2C(=O)\C(=C\c3c4c(n(c3)CC)cccc4)\C(=O)NC2=O)cc1
InChI:   InChI=1/C23H21N3O4/c1-3-25-14-15(18-7-5-6-8-20(18)25)13-19-21(27)24-23(29)26(22(19)28)16-9-11-17(12-10-16)30-4-2/h5-14H,3-4H2,1-2H3,(H,24,27,29)/b19-13+

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)=82.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.41768  SlogP: 3.9927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352913  Sterimol/B1: 2.20827  Sterimol/B2: 2.3101  Sterimol/B3: 5.23624
  Sterimol/B4: 8.09857  Sterimol/L: 20.2423 
 
 Surface and Volume Properties
  Accessible surface: 682.554  Positive charged surface: 419.361  Negative charged surface: 258.08  Volume: 378.375
  Hydrophobic surface: 503.678  Hydrophilic surface: 178.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.