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


PUBCHEM-ZINC03405871

 MMsINC code: MMs03013384
Type: Neutral
Formula: C24H28N4OS
SMILES:   s1c2CC(CCc2c2c1nc(nc2N1CCc2c1cccc2)CN1CCOCC1)C
InChI:   InChI=1/C24H28N4OS/c1-16-6-7-18-20(14-16)30-24-22(18)23(28-9-8-17-4-2-3-5-19(17)28)25-21(26-24)15-27-10-12-29-13-11-27/h2-5,16H,6-15H2,1H3/t16-/m1/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)=127.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -6.39785  SlogP: 4.60881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118904  Sterimol/B1: 2.54959  Sterimol/B2: 3.89517  Sterimol/B3: 4.82016
  Sterimol/B4: 10.1603  Sterimol/L: 16.6915 
 
 Surface and Volume Properties
  Accessible surface: 695.136  Positive charged surface: 504.735  Negative charged surface: 187.783  Volume: 405.875
  Hydrophobic surface: 617.559  Hydrophilic surface: 77.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03013385
PUBCHEM-ZINC03405871