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


ASINEX-ZINC00675953

 MMsINC code: MMs00148069
Type: Neutral
Formula: C23H19N3O4
SMILES:   O(C)c1cc(ccc1O)-c1nc2n(C=CC=C2)c1\N=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H19N3O4/c1-29-19-13-17(10-11-18(19)27)21-22(26-12-4-3-5-20(26)25-21)24-14-15-6-8-16(9-7-15)23(28)30-2/h3-14,27H,1-2H3/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)=124.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -5.31706  SlogP: 4.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756688  Sterimol/B1: 2.91967  Sterimol/B2: 3.50956  Sterimol/B3: 4.84259
  Sterimol/B4: 10.8264  Sterimol/L: 17.3878 
 
 Surface and Volume Properties
  Accessible surface: 697.366  Positive charged surface: 457.412  Negative charged surface: 239.954  Volume: 377.25
  Hydrophobic surface: 582.682  Hydrophilic surface: 114.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.