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


ASINEX-ZINC04940401

 MMsINC code: MMs00406607
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C1N(Cc2c3c(ccc2)cccc3)C(=O)N(c2nc3n(c12)C=C(N3C(C)C)C)C
InChI:   InChI=1/C23H23N5O2/c1-14(2)28-15(3)12-26-19-20(24-22(26)28)25(4)23(30)27(21(19)29)13-17-10-7-9-16-8-5-6-11-18(16)17/h5-12,14H,13H2,1-4H3

Download   format file 
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)=79.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -6.012  SlogP: 4.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794508  Sterimol/B1: 2.42195  Sterimol/B2: 3.36708  Sterimol/B3: 5.21232
  Sterimol/B4: 8.47703  Sterimol/L: 19.0754 
 
 Surface and Volume Properties
  Accessible surface: 661.849  Positive charged surface: 395.294  Negative charged surface: 253.75  Volume: 384.375
  Hydrophobic surface: 533.102  Hydrophilic surface: 128.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.