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


IFLAB-ZINC04032375

 MMsINC code: MMs02007808
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1cccc(OC)c1C(=O)Nc1cc2nc(n(c2cc1)-c1ccccc1)C
InChI:   InChI=1/C23H21N3O3/c1-15-24-18-14-16(12-13-19(18)26(15)17-8-5-4-6-9-17)25-23(27)22-20(28-2)10-7-11-21(22)29-3/h4-14H,1-3H3,(H,25,27)

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)=138.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.58549  SlogP: 4.60342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718342  Sterimol/B1: 2.36535  Sterimol/B2: 3.44791  Sterimol/B3: 6.53321
  Sterimol/B4: 8.01826  Sterimol/L: 18.4308 
 
 Surface and Volume Properties
  Accessible surface: 679.869  Positive charged surface: 449.611  Negative charged surface: 230.258  Volume: 374.375
  Hydrophobic surface: 609.106  Hydrophilic surface: 70.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.