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


PUBCHEM-ZINC06256307

 MMsINC code: MMs03641768
Type: Ionized
Formula: C19H22FN2O3+
SMILES:   Fc1cc(C([NH+]2CCCC2C(O)=O)c2ncc(cc2)C)c(OC)cc1
InChI:   InChI=1/C19H21FN2O3/c1-12-5-7-15(21-11-12)18(22-9-3-4-16(22)19(23)24)14-10-13(20)6-8-17(14)25-2/h5-8,10-11,16,18H,3-4,9H2,1-2H3,(H,23,24)/p+1/t16-,18-/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)=61.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.394 g/mol  logS: -2.94867  SlogP: 1.85452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312234  Sterimol/B1: 4.9882  Sterimol/B2: 5.03019  Sterimol/B3: 5.18578
  Sterimol/B4: 6.16398  Sterimol/L: 13.1598 
 
 Surface and Volume Properties
  Accessible surface: 586.087  Positive charged surface: 400.824  Negative charged surface: 185.263  Volume: 333.625
  Hydrophobic surface: 504.509  Hydrophilic surface: 81.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03641767
PUBCHEM-ZINC06256307