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


COMGENEX-ZINC04720545

 MMsINC code: MMs01155640
Type: Neutral
Formula: C21H22FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCOCC1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C21H22FN3O2/c1-15-4-3-7-25-19(14-23-21(15)25)18(16-5-2-6-17(22)12-16)13-20(26)24-8-10-27-11-9-24/h2-7,12,14,18H,8-11,13H2,1H3/t18-/m0/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)=85.9148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.424 g/mol  logS: -2.99804  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146272  Sterimol/B1: 2.88325  Sterimol/B2: 3.67753  Sterimol/B3: 5.53539
  Sterimol/B4: 8.91602  Sterimol/L: 16.2692 
 
 Surface and Volume Properties
  Accessible surface: 618.59  Positive charged surface: 416.062  Negative charged surface: 202.528  Volume: 348.875
  Hydrophobic surface: 573.347  Hydrophilic surface: 45.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.