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


ASINEX-ZINC00914560

 MMsINC code: MMs00217616
Type: Tautomer
Formula: C24H21N3O4
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H21N3O4/c1-15-11-18(31-2)7-8-19(15)22(28)20-21(17-6-4-10-26-13-17)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)=112.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.53686  SlogP: 3.30722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139448  Sterimol/B1: 2.71032  Sterimol/B2: 3.19591  Sterimol/B3: 6.35462
  Sterimol/B4: 10.1815  Sterimol/L: 17.0435 
 
 Surface and Volume Properties
  Accessible surface: 670.314  Positive charged surface: 443.11  Negative charged surface: 227.204  Volume: 387.5
  Hydrophobic surface: 545.95  Hydrophilic surface: 124.364
 
 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:


MMs00217614
ASINEX-ZINC00914560