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


IBS-ZINC04980212

 MMsINC code: MMs01909744
Type: Neutral
Formula: C22H18N4O2
SMILES:   Oc1ccccc1/C(=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2)/C
InChI:   InChI=1/C22H18N4O2/c1-14(18-8-4-5-9-21(18)27)23-26-22(28)20-13-19(24-25-20)17-11-10-15-6-2-3-7-16(15)12-17/h2-13,27H,1H3,(H,24,25)(H,26,28)/b23-14+

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)=120.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -6.34438  SlogP: 4.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00169172  Sterimol/B1: 1.99963  Sterimol/B2: 2.28603  Sterimol/B3: 2.51751
  Sterimol/B4: 6.44759  Sterimol/L: 22.4039 
 
 Surface and Volume Properties
  Accessible surface: 635.608  Positive charged surface: 345.92  Negative charged surface: 281.336  Volume: 352.625
  Hydrophobic surface: 489.706  Hydrophilic surface: 145.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.