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


PUBCHEM-ZINC03737868

 MMsINC code: MMs03064946
Type: Ionized
Formula: C21H24FN2O+
SMILES:   Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCC)cc1CC
InChI:   InChI=1/C21H23FN2O/c1-3-13-11-15(25-4-2)6-7-16(13)20-21-17(9-10-23-20)18-12-14(22)5-8-19(18)24-21/h5-8,11-12,20,23-24H,3-4,9-10H2,1-2H3/p+1/t20-/m0/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)=48.6077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.434 g/mol  logS: -5.15729  SlogP: 3.57244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145244  Sterimol/B1: 2.25926  Sterimol/B2: 2.92674  Sterimol/B3: 5.41557
  Sterimol/B4: 9.01289  Sterimol/L: 16.6925 
 
 Surface and Volume Properties
  Accessible surface: 615.802  Positive charged surface: 417.299  Negative charged surface: 193.586  Volume: 341.5
  Hydrophobic surface: 519.922  Hydrophilic surface: 95.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03064945
PUBCHEM-ZINC03737868