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


COMGENEX-ZINC05073214

 MMsINC code: MMs01172633
Type: Neutral
Formula: C24H27FN4O2
SMILES:   Fc1cc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCCC(=O)NC(C)C)ccc1
InChI:   InChI=1/C24H27FN4O2/c1-16(2)26-21(30)13-8-14-22(31)27-24-23(18-9-5-4-6-10-18)17(3)28-29(24)20-12-7-11-19(25)15-20/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,26,30)(H,27,31)

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)=113.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.504 g/mol  logS: -5.87949  SlogP: 4.62022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736839  Sterimol/B1: 2.34229  Sterimol/B2: 4.7366  Sterimol/B3: 5.50749
  Sterimol/B4: 9.96746  Sterimol/L: 17.7369 
 
 Surface and Volume Properties
  Accessible surface: 745.392  Positive charged surface: 462.804  Negative charged surface: 282.588  Volume: 411.375
  Hydrophobic surface: 628.477  Hydrophilic surface: 116.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.