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


AURORAFEINCHEMIE-ZINC03999811

 MMsINC code: MMs00460255
Type: Neutral
Formula: C22H19N5O4
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2n(nc(c2)C)-c2ncccc2)c2c(cccc2)C1=O
InChI:   InChI=1/C22H19N5O4/c1-13-12-18(27(25-13)17-8-4-5-11-23-17)24-20(29)16-9-10-19(28)26(16)21-14-6-2-3-7-15(14)22(30)31-21/h2-8,11-12,16,21H,9-10H2,1H3,(H,24,29)/t16-,21-/m0/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)=112.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.425 g/mol  logS: -3.89696  SlogP: 2.46992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14728  Sterimol/B1: 2.03273  Sterimol/B2: 3.7725  Sterimol/B3: 6.03839
  Sterimol/B4: 9.90105  Sterimol/L: 17.1704 
 
 Surface and Volume Properties
  Accessible surface: 679.906  Positive charged surface: 398.659  Negative charged surface: 281.247  Volume: 375
  Hydrophobic surface: 550.736  Hydrophilic surface: 129.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.