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


ASINEX-ZINC00797950

 MMsINC code: MMs00168557
Type: Tautomer
Formula: C23H19N3O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C23H19N3O4/c1-30-18-8-2-6-16(11-18)21(27)19-20(17-7-4-10-25-13-17)26(23(29)22(19)28)14-15-5-3-9-24-12-15/h2-13,20,27H,14H2,1H3/b21-19-/t20-/m1/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)=110.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -3.1646  SlogP: 3.469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.26459  Sterimol/B1: 2.51012  Sterimol/B2: 4.38717  Sterimol/B3: 5.92097
  Sterimol/B4: 8.64641  Sterimol/L: 14.1066 
 
 Surface and Volume Properties
  Accessible surface: 604.405  Positive charged surface: 407.252  Negative charged surface: 197.153  Volume: 374.125
  Hydrophobic surface: 455.326  Hydrophilic surface: 149.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs00168555
ASINEX-ZINC00797950