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


IFLAB-ZINC04315270

 MMsINC code: MMs02039341
Type: Tautomer
Formula: C19H20FN3
SMILES:   Fc1cc(ccc1)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20FN3/c20-16-5-3-4-14(12-16)13-23-10-8-15(9-11-23)19-21-17-6-1-2-7-18(17)22-19/h1-7,12,15H,8-11,13H2,(H,21,22)

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)=47.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.388 g/mol  logS: -4.05914  SlogP: 4.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690132  Sterimol/B1: 2.67211  Sterimol/B2: 3.3903  Sterimol/B3: 4.10222
  Sterimol/B4: 6.08428  Sterimol/L: 17.1373 
 
 Surface and Volume Properties
  Accessible surface: 569.6  Positive charged surface: 354.918  Negative charged surface: 214.682  Volume: 304.875
  Hydrophobic surface: 524.001  Hydrophilic surface: 45.599
 
 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:  
   
Parent related molecule:


MMs02039340
IFLAB-ZINC04315270