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


CHEMDIV-ZINC06720746

 MMsINC code: MMs01000163
Type: Neutral
Formula: C26H27FN2O2
SMILES:   Fc1cc(NC(=O)C2C(C3=C(N=C2C)CC(CC3=O)(C)C)c2ccccc2C)ccc1
InChI:   InChI=1/C26H27FN2O2/c1-15-8-5-6-11-19(15)23-22(25(31)29-18-10-7-9-17(27)12-18)16(2)28-20-13-26(3,4)14-21(30)24(20)23/h5-12,22-23H,13-14H2,1-4H3,(H,29,31)/t22-,23+/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)=108.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.512 g/mol  logS: -6.4558  SlogP: 5.59032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278266  Sterimol/B1: 2.23426  Sterimol/B2: 2.35766  Sterimol/B3: 7.89086
  Sterimol/B4: 9.31022  Sterimol/L: 16.2175 
 
 Surface and Volume Properties
  Accessible surface: 660.915  Positive charged surface: 388.173  Negative charged surface: 272.742  Volume: 407.125
  Hydrophobic surface: 588.121  Hydrophilic surface: 72.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01000164
CHEMDIV-ZINC06720746


MMs01000165
CHEMDIV-ZINC06720746


MMs01000166
CHEMDIV-ZINC06720746