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


COMGENEX-ZINC04513683

 MMsINC code: MMs01143878
Type: Neutral
Formula: C24H28N4O2
SMILES:   o1nc(nc1C1CCN(CC1)C(=O)Nc1ccc(cc1)C(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C24H28N4O2/c1-16(2)18-7-9-21(10-8-18)25-24(29)28-13-11-19(12-14-28)23-26-22(27-30-23)20-6-4-5-17(3)15-20/h4-10,15-16,19H,11-14H2,1-3H3,(H,25,29)

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)=82.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -7.35564  SlogP: 5.57992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282838  Sterimol/B1: 2.39406  Sterimol/B2: 3.16967  Sterimol/B3: 3.99121
  Sterimol/B4: 6.51585  Sterimol/L: 23.9972 
 
 Surface and Volume Properties
  Accessible surface: 731.06  Positive charged surface: 476.438  Negative charged surface: 254.622  Volume: 405.125
  Hydrophobic surface: 614.336  Hydrophilic surface: 116.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.