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


ASINEX-ZINC00822822

 MMsINC code: MMs00181680
Type: Neutral
Formula: C24H21N3O4
SMILES:   Oc1c(cc(cc1C)C1C2=C(NC=3N(C)C(=O)N(C)C(=O)C1=3)c1c(cccc1)C2=
O)C
InChI:   InChI=1/C24H21N3O4/c1-11-9-13(10-12(2)20(11)28)16-17-19(14-7-5-6-8-15(14)21(17)29)25-22-18(16)23(30)27(4)24(31)26(22)3/h5-10,16,25,28H,1-4H3/t16-/m0/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)=56.5732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -4.94673  SlogP: 3.03884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2524  Sterimol/B1: 2.38912  Sterimol/B2: 2.85604  Sterimol/B3: 6.23805
  Sterimol/B4: 9.97176  Sterimol/L: 14.5659 
 
 Surface and Volume Properties
  Accessible surface: 651.261  Positive charged surface: 435.696  Negative charged surface: 215.565  Volume: 381
  Hydrophobic surface: 512.455  Hydrophilic surface: 138.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.