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


IFLAB-ZINC02722330

 MMsINC code: MMs02002076
Type: Neutral
Formula: C26H28N4OS
SMILES:   S=C(Nc1ccc(OCC)cc1)N(Cc1cccnc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H28N4OS/c1-3-31-22-12-10-21(11-13-22)29-26(32)30(18-20-7-6-15-27-17-20)16-14-23-19(2)28-25-9-5-4-8-24(23)25/h4-13,15,17,28H,3,14,16,18H2,1-2H3,(H,29,32)

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)=130.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.603 g/mol  logS: -6.09579  SlogP: 5.97809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514321  Sterimol/B1: 3.67218  Sterimol/B2: 3.92285  Sterimol/B3: 4.06611
  Sterimol/B4: 9.34688  Sterimol/L: 21.4916 
 
 Surface and Volume Properties
  Accessible surface: 751.491  Positive charged surface: 475.588  Negative charged surface: 271.329  Volume: 442.625
  Hydrophobic surface: 632.302  Hydrophilic surface: 119.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.