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


IBS-ZINC04677840

 MMsINC code: MMs01888517
Type: Neutral
Formula: C23H20N4O3
SMILES:   O(CC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C23H20N4O3/c1-2-30-17-10-7-16(8-11-17)20-13-21(26-25-20)23(29)27-24-14-19-18-6-4-3-5-15(18)9-12-22(19)28/h3-14,28H,2H2,1H3,(H,25,26)(H,27,29)/b24-14+

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)=122.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -6.41581  SlogP: 4.0981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00177616  Sterimol/B1: 2.38477  Sterimol/B2: 2.3901  Sterimol/B3: 4.49525
  Sterimol/B4: 5.47412  Sterimol/L: 24.0265 
 
 Surface and Volume Properties
  Accessible surface: 715.302  Positive charged surface: 415.055  Negative charged surface: 288.901  Volume: 378.5
  Hydrophobic surface: 511.318  Hydrophilic surface: 203.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.