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


PUBCHEM-ZINC00038308

 MMsINC code: MMs02628453
Type: Neutral
Formula: C20H20FN3O
SMILES:   Fc1ccc(N2CCN(CC2)Cc2c3c(nccc3)c(O)cc2)cc1
InChI:   InChI=1/C20H20FN3O/c21-16-4-6-17(7-5-16)24-12-10-23(11-13-24)14-15-3-8-19(25)20-18(15)2-1-9-22-20/h1-9,25H,10-14H2

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)=163.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.398 g/mol  logS: -3.64849  SlogP: 3.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125052  Sterimol/B1: 2.50102  Sterimol/B2: 3.3994  Sterimol/B3: 4.71999
  Sterimol/B4: 7.36988  Sterimol/L: 16.6254 
 
 Surface and Volume Properties
  Accessible surface: 576.319  Positive charged surface: 382.267  Negative charged surface: 190.257  Volume: 322.375
  Hydrophobic surface: 490.57  Hydrophilic surface: 85.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02628454
PUBCHEM-ZINC00038308