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


PUBCHEM-ZINC05393310

 MMsINC code: MMs03256281
Type: Neutral
Formula: C22H30N6O3
SMILES:   O1CCN(CC1)c1nc(cc(OCC(=O)N\N=C\c2ccc(N(CC)CC)cc2)n1)C
InChI:   InChI=1/C22H30N6O3/c1-4-27(5-2)19-8-6-18(7-9-19)15-23-26-20(29)16-31-21-14-17(3)24-22(25-21)28-10-12-30-13-11-28/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,26,29)/b23-15+

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)=138.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.521 g/mol  logS: -4.54494  SlogP: 1.99692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151693  Sterimol/B1: 2.04103  Sterimol/B2: 4.19942  Sterimol/B3: 4.75618
  Sterimol/B4: 7.55041  Sterimol/L: 22.0178 
 
 Surface and Volume Properties
  Accessible surface: 775.97  Positive charged surface: 574.203  Negative charged surface: 201.767  Volume: 421.625
  Hydrophobic surface: 572.003  Hydrophilic surface: 203.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.