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


ENAMINE-ZINC06507254

 MMsINC code: MMs01664231
Type: Neutral
Formula: C22H26FN3O3
SMILES:   Fc1ccc(N2C(C)C(=O)N(CC(=O)NC34CC5CC(C3)CC(C4)C5)C2=O)cc1
InChI:   InChI=1/C22H26FN3O3/c1-13-20(28)25(21(29)26(13)18-4-2-17(23)3-5-18)12-19(27)24-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,27)/t13-,14-,15+,16-,22-/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)=72.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.466 g/mol  logS: -5.3736  SlogP: 3.0678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989106  Sterimol/B1: 2.6153  Sterimol/B2: 3.1743  Sterimol/B3: 5.85143
  Sterimol/B4: 6.93562  Sterimol/L: 17.2537 
 
 Surface and Volume Properties
  Accessible surface: 626.79  Positive charged surface: 416.451  Negative charged surface: 210.338  Volume: 366.75
  Hydrophobic surface: 518.584  Hydrophilic surface: 108.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.