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


CHEMDIV-ZINC06803790

 MMsINC code: MMs01030945
Type: Neutral
Formula: C25H23FN2O2
SMILES:   Fc1ccccc1Cn1c2c(cccc2)c(CNC(C)c2ccccc2)c1C(O)=O
InChI:   InChI=1/C25H23FN2O2/c1-17(18-9-3-2-4-10-18)27-15-21-20-12-6-8-14-23(20)28(24(21)25(29)30)16-19-11-5-7-13-22(19)26/h2-14,17,27H,15-16H2,1H3,(H,29,30)/t17-/m0/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)=72.4754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.469 g/mol  logS: -5.5896  SlogP: 6.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945698  Sterimol/B1: 2.13898  Sterimol/B2: 5.00035  Sterimol/B3: 6.08035
  Sterimol/B4: 6.68798  Sterimol/L: 17.2752 
 
 Surface and Volume Properties
  Accessible surface: 664.661  Positive charged surface: 380.439  Negative charged surface: 278.673  Volume: 391.625
  Hydrophobic surface: 559.76  Hydrophilic surface: 104.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.