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


CHEMDIV-ZINC06914986

 MMsINC code: MMs01060707
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccc(cc1)C(Nc1ccc(cc1)C(C)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C24H22FN3O/c1-16(2)17-10-14-21(15-11-17)26-22(18-8-12-20(25)13-9-18)24-28-27-23(29-24)19-6-4-3-5-7-19/h3-16,22,26H,1-2H3/t22-/m1/s1

Download   format file 
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)=111.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -8.31533  SlogP: 6.2961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929508  Sterimol/B1: 2.32529  Sterimol/B2: 3.31083  Sterimol/B3: 5.34772
  Sterimol/B4: 10.0833  Sterimol/L: 19.2303 
 
 Surface and Volume Properties
  Accessible surface: 696.262  Positive charged surface: 383.511  Negative charged surface: 312.751  Volume: 378.375
  Hydrophobic surface: 589.17  Hydrophilic surface: 107.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.