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


PUBCHEM-ZINC03740982

 MMsINC code: MMs03066629
Type: Ionized
Formula: C20H24FN2+
SMILES:   Fc1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CCCC[NH3+]
InChI:   InChI=1/C20H23FN2/c1-2-14-6-5-8-18-17(7-3-4-13-22)20(23-19(14)18)15-9-11-16(21)12-10-15/h5-6,8-12,23H,2-4,7,13,22H2,1H3/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)=36.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.424 g/mol  logS: -5.14617  SlogP: 4.10094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890267  Sterimol/B1: 3.46096  Sterimol/B2: 3.83139  Sterimol/B3: 5.87346
  Sterimol/B4: 7.60654  Sterimol/L: 15.8169 
 
 Surface and Volume Properties
  Accessible surface: 604.21  Positive charged surface: 413.778  Negative charged surface: 186.125  Volume: 328.125
  Hydrophobic surface: 490.431  Hydrophilic surface: 113.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03066628
PUBCHEM-ZINC03740982