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


PUBCHEM-ZINC06025776

 MMsINC code: MMs03500760
Type: Neutral
Formula: C20H19FN4
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H19FN4/c21-17-7-5-14(6-8-17)20-16(13-24-25-20)11-22-10-9-15-12-23-19-4-2-1-3-18(15)19/h1-8,12-13,22-23H,9-11H2,(H,24,25)

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)=60.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.398 g/mol  logS: -4.37085  SlogP: 4.29577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375669  Sterimol/B1: 2.81875  Sterimol/B2: 3.30951  Sterimol/B3: 3.82479
  Sterimol/B4: 7.74547  Sterimol/L: 15.5469 
 
 Surface and Volume Properties
  Accessible surface: 585.52  Positive charged surface: 347.631  Negative charged surface: 233.169  Volume: 326.375
  Hydrophobic surface: 458.079  Hydrophilic surface: 127.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03500761
PUBCHEM-ZINC06025776