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


PUBCHEM-ZINC02020366

 MMsINC code: MMs02855751
Type: Ionized
Formula: C24H28FN2O3+
SMILES:   Fc1cc2OC(CCC[NH+]3CCN(CC3)c3ccccc3OC)=C(C)C(=O)c2cc1
InChI:   InChI=1/C24H27FN2O3/c1-17-21(30-23-16-18(25)9-10-19(23)24(17)28)8-5-11-26-12-14-27(15-13-26)20-6-3-4-7-22(20)29-2/h3-4,6-7,9-10,16H,5,8,11-15H2,1-2H3/p+1

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)=124.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.497 g/mol  logS: -4.97068  SlogP: 2.8687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491867  Sterimol/B1: 2.1469  Sterimol/B2: 3.38981  Sterimol/B3: 3.99776
  Sterimol/B4: 7.73803  Sterimol/L: 20.8801 
 
 Surface and Volume Properties
  Accessible surface: 712.982  Positive charged surface: 498.773  Negative charged surface: 214.209  Volume: 404.375
  Hydrophobic surface: 643.359  Hydrophilic surface: 69.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02855750
PUBCHEM-ZINC02020366