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


PUBCHEM-ZINC06258178

 MMsINC code: MMs03643884
Type: Neutral
Formula: C20H20FN3
SMILES:   Fc1ccc(cc1)C(N1CCNCC1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H20FN3/c21-17-8-5-16(6-9-17)20(24-13-11-22-12-14-24)19-10-7-15-3-1-2-4-18(15)23-19/h1-10,20,22H,11-14H2/t20-/m1/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)=113.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.399 g/mol  logS: -3.97645  SlogP: 3.464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205249  Sterimol/B1: 3.83195  Sterimol/B2: 4.53633  Sterimol/B3: 5.69594
  Sterimol/B4: 6.11928  Sterimol/L: 13.6699 
 
 Surface and Volume Properties
  Accessible surface: 561.894  Positive charged surface: 356.595  Negative charged surface: 199.763  Volume: 317.125
  Hydrophobic surface: 525.747  Hydrophilic surface: 36.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03643885
PUBCHEM-ZINC06258178