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


CHEMDIV-ZINC06936252

 MMsINC code: MMs01064737
Type: Neutral
Formula: C23H37N7O
SMILES:   O=C(NCCN(CCCC)C)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H37N7O/c1-3-4-12-28(2)15-11-24-23(31)18-9-8-13-29(16-18)21-20-22(26-17-25-21)30-14-7-5-6-10-19(30)27-20/h17-18H,3-16H2,1-2H3,(H,24,31)/t18-/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)=115.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.597 g/mol  logS: -3.64914  SlogP: 2.88357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212815  Sterimol/B1: 2.61377  Sterimol/B2: 4.21369  Sterimol/B3: 4.54905
  Sterimol/B4: 5.61559  Sterimol/L: 25.4369 
 
 Surface and Volume Properties
  Accessible surface: 777.513  Positive charged surface: 658.15  Negative charged surface: 119.363  Volume: 434
  Hydrophobic surface: 639.944  Hydrophilic surface: 137.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01064738
CHEMDIV-ZINC06936252