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


PUBCHEM-ZINC04158334

 MMsINC code: MMs03095057
Type: Neutral
Formula: C33H30F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)N(Cc1ccccc1)CCc1ccccc1)c1n2c(nc1)C
(=CC=C2)C
InChI:   InChI=1/C33H30F3N3O/c1-24-10-9-18-39-30(22-37-32(24)39)29(27-15-8-16-28(20-27)33(34,35)36)21-31(40)38(23-26-13-6-3-7-14-26)19-17-25-11-4-2-5-12-25/h2-16,18,20,22,29H,17,19,21,23H2,1H3/t29-/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)=127.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.617 g/mol  logS: -7.0654  SlogP: 8.16087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224735  Sterimol/B1: 2.29541  Sterimol/B2: 6.55218  Sterimol/B3: 6.57326
  Sterimol/B4: 9.09575  Sterimol/L: 19.5909 
 
 Surface and Volume Properties
  Accessible surface: 839.951  Positive charged surface: 438.649  Negative charged surface: 401.302  Volume: 516.25
  Hydrophobic surface: 708.209  Hydrophilic surface: 131.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.