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


PUBCHEM-ZINC03745475

 MMsINC code: MMs03068023
Type: Ionized
Formula: C20H23F2N2O2+
SMILES:   Fc1cc(F)ccc1C([NH+]1CCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H22F2N2O2/c1-23(2)15-8-5-13(6-9-15)19(16-10-7-14(21)12-17(16)22)24-11-3-4-18(24)20(25)26/h5-10,12,18-19H,3-4,11H2,1-2H3,(H,25,26)/p+1/t18-,19-/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)=59.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.412 g/mol  logS: -4.06543  SlogP: 2.3476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178157  Sterimol/B1: 2.81727  Sterimol/B2: 5.23279  Sterimol/B3: 6.23985
  Sterimol/B4: 6.56866  Sterimol/L: 14.2523 
 
 Surface and Volume Properties
  Accessible surface: 590.848  Positive charged surface: 402.437  Negative charged surface: 188.411  Volume: 345.75
  Hydrophobic surface: 511.855  Hydrophilic surface: 78.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03068022
PUBCHEM-ZINC03745475