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


ASINEX-ZINC00923255

 MMsINC code: MMs00222244
Type: Tautomer
Formula: C24H21N3O4
SMILES:   O(C)c1ccc(cc1C)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H21N3O4/c1-15-11-17(7-8-19(15)31-2)22(28)20-21(18-6-4-10-26-13-18)27(24(30)23(20)29)14-16-5-3-9-25-12-16/h3-13,20-21H,14H2,1-2H3/t20-,21-/m0/s1

Download   format file 
Drug Similarity  |  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)=127.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.22341  SlogP: 3.30722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15701  Sterimol/B1: 2.18791  Sterimol/B2: 3.75696  Sterimol/B3: 5.98067
  Sterimol/B4: 6.87971  Sterimol/L: 15.8507 
 
 Surface and Volume Properties
  Accessible surface: 605.646  Positive charged surface: 421.702  Negative charged surface: 183.944  Volume: 386
  Hydrophobic surface: 469.967  Hydrophilic surface: 135.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00222242
ASINEX-ZINC00923255