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


IBS-ZINC02410979

 MMsINC code: MMs01855199
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3
InChI:   InChI=1/C22H28N4O3/c1-2-3-4-7-12-26-20(23)18(22(27)29-14-15-9-8-13-28-15)19-21(26)25-17-11-6-5-10-16(17)24-19/h5-6,10-11,15H,2-4,7-9,12-14,23H2,1H3/t15-/m0/s1

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)=95.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -5.72994  SlogP: 4.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919883  Sterimol/B1: 2.28636  Sterimol/B2: 2.41056  Sterimol/B3: 5.81744
  Sterimol/B4: 12.2382  Sterimol/L: 18.1095 
 
 Surface and Volume Properties
  Accessible surface: 734.795  Positive charged surface: 525.923  Negative charged surface: 208.872  Volume: 393.75
  Hydrophobic surface: 582.219  Hydrophilic surface: 152.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.