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


PUBCHEM-ZINC02722318

 MMsINC code: MMs02912155
Type: Neutral
Formula: C26H28N4S
SMILES:   S=C(N(Cc1cccnc1)CCc1c2c([nH]c1C)cccc2)NCCc1ccccc1
InChI:   InChI=1/C26H28N4S/c1-20-23(24-11-5-6-12-25(24)29-20)14-17-30(19-22-10-7-15-27-18-22)26(31)28-16-13-21-8-3-2-4-9-21/h2-12,15,18,29H,13-14,16-17,19H2,1H3,(H,28,31)

Download   format file 
Drug Similarity  |  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)=87.7484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.604 g/mol  logS: -5.72371  SlogP: 5.29956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07153  Sterimol/B1: 2.55194  Sterimol/B2: 5.49534  Sterimol/B3: 5.96166
  Sterimol/B4: 7.75771  Sterimol/L: 18.7094 
 
 Surface and Volume Properties
  Accessible surface: 733.655  Positive charged surface: 442.496  Negative charged surface: 286.164  Volume: 435.375
  Hydrophobic surface: 638.875  Hydrophilic surface: 94.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.