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


IBS-ZINC05246979

 MMsINC code: MMs01934366
Type: Neutral
Formula: C18H22N4O2
SMILES:   O(CCC(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)C
InChI:   InChI=1/C18H22N4O2/c1-4-8-22-18-14(17(21-22)20-16(23)7-9-24-3)11-13-10-12(2)5-6-15(13)19-18/h5-6,10-11H,4,7-9H2,1-3H3,(H,20,21,23)

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)=60.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -4.92802  SlogP: 3.54432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202149  Sterimol/B1: 1.99321  Sterimol/B2: 2.44776  Sterimol/B3: 3.17976
  Sterimol/B4: 11.2966  Sterimol/L: 18.4531 
 
 Surface and Volume Properties
  Accessible surface: 630.528  Positive charged surface: 457.197  Negative charged surface: 162.964  Volume: 321.75
  Hydrophobic surface: 523.155  Hydrophilic surface: 107.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.