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


ASINEX-ZINC04370810

 MMsINC code: MMs00327732
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1c2c(C=C(C(=O)NC(C)c3ccc(-n4ccnc4)cc3)C1=O)cccc2OCC
InChI:   InChI=1/C23H21N3O4/c1-3-29-20-6-4-5-17-13-19(23(28)30-21(17)20)22(27)25-15(2)16-7-9-18(10-8-16)26-12-11-24-14-26/h4-15H,3H2,1-2H3,(H,25,27)/t15-/m1/s1

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)=98.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.74795  SlogP: 3.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297135  Sterimol/B1: 1.97499  Sterimol/B2: 3.4661  Sterimol/B3: 3.64929
  Sterimol/B4: 9.23368  Sterimol/L: 18.6185 
 
 Surface and Volume Properties
  Accessible surface: 690.291  Positive charged surface: 420.708  Negative charged surface: 269.583  Volume: 380.125
  Hydrophobic surface: 522.497  Hydrophilic surface: 167.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.