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


ASINEX-ZINC04856364

 MMsINC code: MMs00385115
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CCCC)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C24H32N6O/c1-3-4-10-23(24-25-26-27-30(24)19-20-8-6-5-7-9-20)29-17-15-28(16-18-29)21-11-13-22(31-2)14-12-21/h5-9,11-14,23H,3-4,10,15-19H2,1-2H3/t23-/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)=171.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -4.18103  SlogP: 4.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521152  Sterimol/B1: 2.43462  Sterimol/B2: 2.67987  Sterimol/B3: 5.09662
  Sterimol/B4: 9.86737  Sterimol/L: 21.0271 
 
 Surface and Volume Properties
  Accessible surface: 718.958  Positive charged surface: 474.494  Negative charged surface: 211.667  Volume: 426
  Hydrophobic surface: 637.729  Hydrophilic surface: 81.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00385116
ASINEX-ZINC04856364