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


ASINEX-ZINC00797948

 MMsINC code: MMs00168550
Type: Tautomer
Formula: C23H19N3O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1ccncc1
InChI:   InChI=1/C23H19N3O4/c1-30-18-6-2-5-17(12-18)21(27)19-20(16-7-10-24-11-8-16)26(23(29)22(19)28)14-15-4-3-9-25-13-15/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)=116.442 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: 0.160553  Sterimol/B1: 2.63855  Sterimol/B2: 4.30272  Sterimol/B3: 6.11384
  Sterimol/B4: 7.26379  Sterimol/L: 16.4462 
 
 Surface and Volume Properties
  Accessible surface: 642.287  Positive charged surface: 439.256  Negative charged surface: 203.031  Volume: 369.875
  Hydrophobic surface: 512.636  Hydrophilic surface: 129.651
 
 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:


MMs00168547
ASINEX-ZINC00797948