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


PUBCHEM-ZINC03687782

 MMsINC code: MMs03042282
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1c2[nH]c(-c3c4c(nccc4)c(OC)cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C22H22FN3O/c1-27-19-11-10-17(16-8-5-13-25-22(16)19)20-14(6-2-3-12-24)15-7-4-9-18(23)21(15)26-20/h4-5,7-11,13,26H,2-3,6,12,24H2,1H3

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)=86.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.436 g/mol  logS: -5.13379  SlogP: 4.81217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264801  Sterimol/B1: 2.25012  Sterimol/B2: 4.76181  Sterimol/B3: 7.46578
  Sterimol/B4: 8.57241  Sterimol/L: 15.8524 
 
 Surface and Volume Properties
  Accessible surface: 641.319  Positive charged surface: 448.27  Negative charged surface: 185.519  Volume: 355.125
  Hydrophobic surface: 525.906  Hydrophilic surface: 115.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03042283
PUBCHEM-ZINC03687782