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


PUBCHEM-ZINC06025251

 MMsINC code: MMs03500247
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S=C(N(Cc1ccc(cc1)C)CCCn1ccnc1)NCc1cc2OCOc2cc1
InChI:   InChI=1/C23H26N4O2S/c1-18-3-5-19(6-4-18)15-27(11-2-10-26-12-9-24-16-26)23(30)25-14-20-7-8-21-22(13-20)29-17-28-21/h3-9,12-13,16H,2,10-11,14-15,17H2,1H3,(H,25,30)

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)=79.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -5.41108  SlogP: 4.68642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115998  Sterimol/B1: 2.94  Sterimol/B2: 3.92963  Sterimol/B3: 6.42034
  Sterimol/B4: 10.5062  Sterimol/L: 17.093 
 
 Surface and Volume Properties
  Accessible surface: 729.771  Positive charged surface: 486.799  Negative charged surface: 242.972  Volume: 412.75
  Hydrophobic surface: 577.553  Hydrophilic surface: 152.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.