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


ANALYTICONDISCOVERY-ZINC04260982

 MMsINC code: MMs00034929
Type: Neutral
Formula: C22H28N4O4
SMILES:   O1C2C(OCC2n2nnc(c2)COc2ccccc2)C(NC(=O)C2CCCCC2)C1
InChI:   InChI=1/C22H28N4O4/c27-22(15-7-3-1-4-8-15)23-18-13-29-21-19(14-30-20(18)21)26-11-16(24-25-26)12-28-17-9-5-2-6-10-17/h2,5-6,9-11,15,18-21H,1,3-4,7-8,12-14H2,(H,23,27)/t18-,19-,20+,21+/m0/s1

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)=95.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.81644  SlogP: 2.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515612  Sterimol/B1: 2.29609  Sterimol/B2: 3.44557  Sterimol/B3: 4.14926
  Sterimol/B4: 9.25399  Sterimol/L: 19.8888 
 
 Surface and Volume Properties
  Accessible surface: 716.619  Positive charged surface: 484.874  Negative charged surface: 231.745  Volume: 392.5
  Hydrophobic surface: 586.206  Hydrophilic surface: 130.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.