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


IBS-ZINC00080722

 MMsINC code: MMs01729548
Type: Neutral
Formula: C22H22N2O2
SMILES:   O(C)c1ccc(\N=C/2\c3cc(cc4c3N(C\2=O)C(C=C4C)(C)C)C)cc1
InChI:   InChI=1/C22H22N2O2/c1-13-10-17-14(2)12-22(3,4)24-20(17)18(11-13)19(21(24)25)23-15-6-8-16(26-5)9-7-15/h6-12H,1-5H3/b23-19+

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)=117.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -5.9907  SlogP: 4.66652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065517  Sterimol/B1: 2.30095  Sterimol/B2: 3.59921  Sterimol/B3: 3.9944
  Sterimol/B4: 8.50869  Sterimol/L: 16.0948 
 
 Surface and Volume Properties
  Accessible surface: 594.885  Positive charged surface: 394.76  Negative charged surface: 200.125  Volume: 346
  Hydrophobic surface: 493.403  Hydrophilic surface: 101.482
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01729549
IBS-ZINC00080722