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


CHEMDIV-ZINC06794176

 MMsINC code: MMs01024692
Type: Neutral
Formula: C25H23FN2O2
SMILES:   Fc1cc(ccc1)Cn1c2c(cccc2)c(CNCCc2ccccc2)c1C(O)=O
InChI:   InChI=1/C25H23FN2O2/c26-20-10-6-9-19(15-20)17-28-23-12-5-4-11-21(23)22(24(28)25(29)30)16-27-14-13-18-7-2-1-3-8-18/h1-12,15,27H,13-14,16-17H2,(H,29,30)

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)=73.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.469 g/mol  logS: -5.32386  SlogP: 5.39197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427386  Sterimol/B1: 3.10538  Sterimol/B2: 4.25276  Sterimol/B3: 4.40633
  Sterimol/B4: 7.17564  Sterimol/L: 19.6354 
 
 Surface and Volume Properties
  Accessible surface: 686.223  Positive charged surface: 385.842  Negative charged surface: 295.322  Volume: 393.625
  Hydrophobic surface: 592.082  Hydrophilic surface: 94.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.