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


PUBCHEM-ZINC04670917

 MMsINC code: MMs03151136
Type: Ionized
Formula: C25H26FN2O2+
SMILES:   Fc1ccc(cc1)COc1c(cccc1OC)C[NH2+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H25FN2O2/c1-29-24-8-4-5-20(25(24)30-17-18-9-11-21(26)12-10-18)15-27-14-13-19-16-28-23-7-3-2-6-22(19)23/h2-12,16,27-28H,13-15,17H2,1H3/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)=73.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.493 g/mol  logS: -5.3839  SlogP: 4.73347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822478  Sterimol/B1: 2.16703  Sterimol/B2: 4.736  Sterimol/B3: 5.56631
  Sterimol/B4: 6.06185  Sterimol/L: 17.4975 
 
 Surface and Volume Properties
  Accessible surface: 663.711  Positive charged surface: 440.709  Negative charged surface: 218.162  Volume: 405.5
  Hydrophobic surface: 583.802  Hydrophilic surface: 79.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03151135
PUBCHEM-ZINC04670917