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


CHEMBRIDGE-ZINC04134144

 MMsINC code: MMs00762748
Type: Neutral
Formula: C18H27FN2
SMILES:   Fc1cc(ccc1)CN1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C18H27FN2/c1-15-4-2-7-18(12-15)21-10-8-20(9-11-21)14-16-5-3-6-17(19)13-16/h3,5-6,13,15,18H,2,4,7-12,14H2,1H3/t15-,18+/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)=73.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.426 g/mol  logS: -3.5844  SlogP: 3.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640968  Sterimol/B1: 2.28743  Sterimol/B2: 3.31838  Sterimol/B3: 4.03596
  Sterimol/B4: 7.09373  Sterimol/L: 15.7501 
 
 Surface and Volume Properties
  Accessible surface: 551.979  Positive charged surface: 408.936  Negative charged surface: 143.043  Volume: 305.5
  Hydrophobic surface: 523.455  Hydrophilic surface: 28.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00762749
CHEMBRIDGE-ZINC04134144