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


PUBCHEM-ZINC03687760

 MMsINC code: MMs03042264
Type: Neutral
Formula: C20H23FN2O
SMILES:   Fc1c2[nH]c(-c3ccccc3OCC)c(c2ccc1)CCCCN
InChI:   InChI=1/C20H23FN2O/c1-2-24-18-12-4-3-9-16(18)19-14(8-5-6-13-22)15-10-7-11-17(21)20(15)23-19/h3-4,7,9-12,23H,2,5-6,8,13,22H2,1H3

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)=54.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.415 g/mol  logS: -4.87246  SlogP: 4.65407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429572  Sterimol/B1: 2.17795  Sterimol/B2: 2.33968  Sterimol/B3: 8.76412
  Sterimol/B4: 10.0298  Sterimol/L: 13.5458 
 
 Surface and Volume Properties
  Accessible surface: 604.121  Positive charged surface: 402.591  Negative charged surface: 197.252  Volume: 331.125
  Hydrophobic surface: 492.021  Hydrophilic surface: 112.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03042265
PUBCHEM-ZINC03687760