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


ASINEX-ZINC00799030

 MMsINC code: MMs00169292
Type: Tautomer
Formula: C23H18FN3O4
SMILES:   Fc1cc(ccc1OC)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H18FN3O4/c1-31-18-5-4-16(11-17(18)24)21(28)19-20(15-6-9-25-10-7-15)27(23(30)22(19)29)13-14-3-2-8-26-12-14/h2-12,19-20H,13H2,1H3/t19-,20-/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)=124.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.412 g/mol  logS: -3.35792  SlogP: 3.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125566  Sterimol/B1: 3.74237  Sterimol/B2: 3.87268  Sterimol/B3: 4.06929
  Sterimol/B4: 6.66332  Sterimol/L: 15.988 
 
 Surface and Volume Properties
  Accessible surface: 583.651  Positive charged surface: 385.8  Negative charged surface: 197.852  Volume: 369.375
  Hydrophobic surface: 437.128  Hydrophilic surface: 146.523
 
 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:


MMs00169290
ASINEX-ZINC00799030