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


COMGENEX-ZINC04720155

 MMsINC code: MMs01155359
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NC1CCCCC1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C22H24FN3O/c23-17-8-6-7-16(13-17)19(14-22(27)25-18-9-2-1-3-10-18)20-15-24-21-11-4-5-12-26(20)21/h4-8,11-13,15,18-19H,1-3,9-10,14H2,(H,25,27)/t19-/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)=58.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -4.26674  SlogP: 4.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984841  Sterimol/B1: 2.92013  Sterimol/B2: 3.4817  Sterimol/B3: 4.98668
  Sterimol/B4: 7.98178  Sterimol/L: 17.7523 
 
 Surface and Volume Properties
  Accessible surface: 628.364  Positive charged surface: 401.232  Negative charged surface: 227.132  Volume: 358.75
  Hydrophobic surface: 576.774  Hydrophilic surface: 51.59
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.