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


CHEMSTAR-ZINC04082179

 MMsINC code: MMs01100595
Type: Neutral
Formula: C24H21N3O5
SMILES:   O=C/1N(N=C(C)\C\1=C/c1c2c(n(c1)CC(OCC)=O)cccc2)c1cc(ccc1)C(O
)=O
InChI:   InChI=1/C24H21N3O5/c1-3-32-22(28)14-26-13-17(19-9-4-5-10-21(19)26)12-20-15(2)25-27(23(20)29)18-8-6-7-16(11-18)24(30)31/h4-13H,3,14H2,1-2H3,(H,30,31)/b20-12+

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)=123.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.448 g/mol  logS: -5.34722  SlogP: 3.9751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060515  Sterimol/B1: 2.35873  Sterimol/B2: 3.36111  Sterimol/B3: 4.87604
  Sterimol/B4: 10.6417  Sterimol/L: 20.1103 
 
 Surface and Volume Properties
  Accessible surface: 719.984  Positive charged surface: 420.637  Negative charged surface: 296.312  Volume: 398.875
  Hydrophobic surface: 511.182  Hydrophilic surface: 208.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01100596
CHEMSTAR-ZINC04082179