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


ENAMINE-ZINC03174504

 MMsINC code: MMs01295297
Type: Ionized
Formula: C26H28FN2O2+
SMILES:   Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27FN2O2/c27-23-13-11-20(12-14-23)24(29-15-17-31-18-16-29)19-28-26(30)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25H,15-19H2,(H,28,30)/p+1/t24-/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)=108.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.52 g/mol  logS: -5.4628  SlogP: 2.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204625  Sterimol/B1: 2.19656  Sterimol/B2: 4.73694  Sterimol/B3: 5.24722
  Sterimol/B4: 9.47749  Sterimol/L: 16.9482 
 
 Surface and Volume Properties
  Accessible surface: 691.418  Positive charged surface: 447.926  Negative charged surface: 243.492  Volume: 422.625
  Hydrophobic surface: 648.934  Hydrophilic surface: 42.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01295296
ENAMINE-ZINC03174504