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


IBS-ZINC04993434

 MMsINC code: MMs01910506
Type: Neutral
Formula: C22H18N4O2
SMILES:   Oc1cc(ccc1)/C(=N\NC(=O)c1[nH]nc(c1)-c1c2c(ccc1)cccc2)/C
InChI:   InChI=1/C22H18N4O2/c1-14(16-8-4-9-17(27)12-16)23-26-22(28)21-13-20(24-25-21)19-11-5-7-15-6-2-3-10-18(15)19/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)=117.284 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: 0.0235607  Sterimol/B1: 2.11309  Sterimol/B2: 2.76172  Sterimol/B3: 4.445
  Sterimol/B4: 6.73041  Sterimol/L: 20.6794 
 
 Surface and Volume Properties
  Accessible surface: 652.745  Positive charged surface: 347.174  Negative charged surface: 293.133  Volume: 354.25
  Hydrophobic surface: 491.497  Hydrophilic surface: 161.248
 
 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.