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


ANALYTICONDISCOVERY-ZINC05414792

 MMsINC code: MMs00037035
Type: Neutral
Formula: C24H20N4O4
SMILES:   O(c1ccc(N2C(=O)C3N(CCC3NC2=O)C(=O)c2cccnc2)cc1)c1ccccc1
InChI:   InChI=1/C24H20N4O4/c29-22(16-5-4-13-25-15-16)27-14-12-20-21(27)23(30)28(24(31)26-20)17-8-10-19(11-9-17)32-18-6-2-1-3-7-18/h1-11,13,15,20-21H,12,14H2,(H,26,31)/t20-,21+/m1/s1

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)=169.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.448 g/mol  logS: -4.56801  SlogP: 3.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565221  Sterimol/B1: 3.79057  Sterimol/B2: 4.39731  Sterimol/B3: 4.82707
  Sterimol/B4: 5.61778  Sterimol/L: 20.1912 
 
 Surface and Volume Properties
  Accessible surface: 677.969  Positive charged surface: 424.308  Negative charged surface: 253.661  Volume: 388.75
  Hydrophobic surface: 548.234  Hydrophilic surface: 129.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.