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


COMGENEX-ZINC06696109

 MMsINC code: MMs01187838
Type: Neutral
Formula: C19H27N3O2
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)NC(C)C)c2C)cc1
InChI:   InChI=1/C19H27N3O2/c1-12(2)11-17-18(19(23)20-13(3)4)14(5)22(21-17)15-7-9-16(24-6)10-8-15/h7-10,12-13H,11H2,1-6H3,(H,20,23)

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)=82.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -4.24871  SlogP: 3.52599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605631  Sterimol/B1: 2.76637  Sterimol/B2: 3.25659  Sterimol/B3: 4.26258
  Sterimol/B4: 8.58329  Sterimol/L: 17.6892 
 
 Surface and Volume Properties
  Accessible surface: 618.678  Positive charged surface: 430.487  Negative charged surface: 188.191  Volume: 343.625
  Hydrophobic surface: 495.163  Hydrophilic surface: 123.515
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.