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


PUBCHEM-ZINC03738935

 MMsINC code: MMs03065561
Type: Neutral
Formula: C25H23FN2O2
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)c1cccc(OC)c1OCc1ccccc1
InChI:   InChI=1/C25H23FN2O2/c1-29-22-9-5-8-19(25(22)30-15-16-6-3-2-4-7-16)23-24-18(12-13-27-23)20-14-17(26)10-11-21(20)28-24/h2-11,14,23,27-28H,12-13,15H2,1H3/t23-/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)=110.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.469 g/mol  logS: -5.68361  SlogP: 5.49157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096785  Sterimol/B1: 2.01768  Sterimol/B2: 3.76413  Sterimol/B3: 4.56072
  Sterimol/B4: 10.3255  Sterimol/L: 17.7049 
 
 Surface and Volume Properties
  Accessible surface: 666.946  Positive charged surface: 423.575  Negative charged surface: 238.529  Volume: 385
  Hydrophobic surface: 619.993  Hydrophilic surface: 46.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03065562
PUBCHEM-ZINC03738935