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


ANALYTICONDISCOVERY-ZINC05415145

 MMsINC code: MMs00037173
Type: Neutral
Formula: C23H19F3N4O3
SMILES:   FC(F)(F)Oc1ccc(cc1)C1=CC=C2N(CC3CC2CN(C3)C(=O)c2cncnc2)C1=O
InChI:   InChI=1/C23H19F3N4O3/c24-23(25,26)33-18-3-1-15(2-4-18)19-5-6-20-16-7-14(11-30(20)22(19)32)10-29(12-16)21(31)17-8-27-13-28-9-17/h1-6,8-9,13-14,16H,7,10-12H2/t14-,16+/m0/s1

Download   format file 
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)=125.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.424 g/mol  logS: -4.91957  SlogP: 3.6967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100746  Sterimol/B1: 2.71925  Sterimol/B2: 3.75188  Sterimol/B3: 4.81693
  Sterimol/B4: 9.22139  Sterimol/L: 16.2265 
 
 Surface and Volume Properties
  Accessible surface: 622.568  Positive charged surface: 359.155  Negative charged surface: 263.412  Volume: 384.125
  Hydrophobic surface: 393.092  Hydrophilic surface: 229.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.