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


PUBCHEM-ZINC03738346

 MMsINC code: MMs03065301
Type: Neutral
Formula: C22H25FN2O
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OCCC(C)C)ccc1
InChI:   InChI=1/C22H25FN2O/c1-14(2)9-11-26-17-5-3-4-15(12-17)21-22-18(8-10-24-21)19-13-16(23)6-7-20(19)25-22/h3-7,12-14,21,24-25H,8-11H2,1-2H3/t21-/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)=70.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.453 g/mol  logS: -5.42475  SlogP: 5.06247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539458  Sterimol/B1: 3.59429  Sterimol/B2: 4.31099  Sterimol/B3: 4.88886
  Sterimol/B4: 6.61488  Sterimol/L: 18.6617 
 
 Surface and Volume Properties
  Accessible surface: 637.925  Positive charged surface: 418.881  Negative charged surface: 213.907  Volume: 352.25
  Hydrophobic surface: 559.326  Hydrophilic surface: 78.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03065302
PUBCHEM-ZINC03738346