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


CHEMDIV-ZINC06936591

 MMsINC code: MMs01064848
Type: Neutral
Formula: C23H37N7O
SMILES:   O=C(NCCCN(CC)CC)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H37N7O/c1-3-28(4-2)13-8-12-24-23(31)18-10-15-29(16-11-18)21-20-22(26-17-25-21)30-14-7-5-6-9-19(30)27-20/h17-18H,3-16H2,1-2H3,(H,24,31)

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)=106.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.597 g/mol  logS: -3.46113  SlogP: 2.88357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210664  Sterimol/B1: 2.77883  Sterimol/B2: 3.79462  Sterimol/B3: 5.35724
  Sterimol/B4: 6.27414  Sterimol/L: 22.3602 
 
 Surface and Volume Properties
  Accessible surface: 771.974  Positive charged surface: 641.077  Negative charged surface: 130.898  Volume: 435.125
  Hydrophobic surface: 609.372  Hydrophilic surface: 162.602
 
 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


MMs01064849
CHEMDIV-ZINC06936591