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


IBS-ZINC02237915

 MMsINC code: MMs01812364
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1ccc(NC(=O)\C(=C\c2cc(n(c2C)-c2ccc(cc2)C(O)=O)C)\C#N)cc
1
InChI:   InChI=1/C24H21N3O4/c1-15-12-18(16(2)27(15)21-8-4-17(5-9-21)24(29)30)13-19(14-25)23(28)26-20-6-10-22(31-3)11-7-20/h4-13H,1-3H3,(H,26,28)(H,29,30)/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)=128.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.0553  SlogP: 4.34662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229204  Sterimol/B1: 2.2817  Sterimol/B2: 2.55108  Sterimol/B3: 4.34096
  Sterimol/B4: 6.74688  Sterimol/L: 23.2502 
 
 Surface and Volume Properties
  Accessible surface: 708.435  Positive charged surface: 417.462  Negative charged surface: 290.973  Volume: 395.375
  Hydrophobic surface: 498.664  Hydrophilic surface: 209.771
 
 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


MMs01812365
IBS-ZINC02237915