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


CHEMDIV-ZINC06936530

 MMsINC code: MMs01064832
Type: Neutral
Formula: C23H28N6O2
SMILES:   O(C)c1cc(NC(=O)C2CCN(CC2)c2ncnc3n4CCCCCc4nc23)ccc1
InChI:   InChI=1/C23H28N6O2/c1-31-18-7-5-6-17(14-18)26-23(30)16-9-12-28(13-10-16)21-20-22(25-15-24-21)29-11-4-2-3-8-19(29)27-20/h5-7,14-16H,2-4,8-13H2,1H3,(H,26,30)

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)=141.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -4.58129  SlogP: 3.68277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326244  Sterimol/B1: 2.71066  Sterimol/B2: 3.56165  Sterimol/B3: 5.10681
  Sterimol/B4: 7.75811  Sterimol/L: 21.596 
 
 Surface and Volume Properties
  Accessible surface: 711.32  Positive charged surface: 564.296  Negative charged surface: 147.025  Volume: 402.625
  Hydrophobic surface: 589.274  Hydrophilic surface: 122.046
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.