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


COMGENEX-ZINC04929253

 MMsINC code: MMs01170759
Type: Neutral
Formula: C24H27FN4O2
SMILES:   Fc1cc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCC(=O)NC(CC)C)ccc1
InChI:   InChI=1/C24H27FN4O2/c1-4-16(2)26-21(30)13-14-22(31)27-24-23(18-9-6-5-7-10-18)17(3)28-29(24)20-12-8-11-19(25)15-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,26,30)(H,27,31)/t16-/m1/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)=102.725 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: 0.0708752  Sterimol/B1: 2.24183  Sterimol/B2: 4.76205  Sterimol/B3: 5.13649
  Sterimol/B4: 9.83007  Sterimol/L: 17.6207 
 
 Surface and Volume Properties
  Accessible surface: 732.968  Positive charged surface: 443.221  Negative charged surface: 289.747  Volume: 415.125
  Hydrophobic surface: 616.586  Hydrophilic surface: 116.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.