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


IFLAB-ZINC05259286

 MMsINC code: MMs02088181
Type: Neutral
Formula: C22H22N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C22H22N4O2/c1-28-19-6-4-5-17(15-19)22(27)23-18-9-7-16(8-10-18)20-11-12-21(25-24-20)26-13-2-3-14-26/h4-12,15H,2-3,13-14H2,1H3,(H,23,27)

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)=166.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.32616  SlogP: 4.0047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119976  Sterimol/B1: 2.71555  Sterimol/B2: 3.13347  Sterimol/B3: 3.5271
  Sterimol/B4: 5.47455  Sterimol/L: 22.7448 
 
 Surface and Volume Properties
  Accessible surface: 667.918  Positive charged surface: 434.469  Negative charged surface: 227.469  Volume: 364.75
  Hydrophobic surface: 562.574  Hydrophilic surface: 105.344
 
 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.