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


IBS-ZINC05215467

 MMsINC code: MMs01931758
Type: Neutral
Formula: C23H28N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCN(CC1)C1CCCC1)C)-c1ccccc1C
InChI:   InChI=1/C23H28N4OS/c1-16-7-3-6-10-20(16)27-23-19(17(2)24-27)15-21(29-23)22(28)26-13-11-25(12-14-26)18-8-4-5-9-18/h3,6-7,10,15,18H,4-5,8-9,11-14H2,1-2H3

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)=176.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.47329  SlogP: 4.40424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603508  Sterimol/B1: 3.52831  Sterimol/B2: 4.88204  Sterimol/B3: 5.91498
  Sterimol/B4: 6.08946  Sterimol/L: 17.4851 
 
 Surface and Volume Properties
  Accessible surface: 691.492  Positive charged surface: 453.488  Negative charged surface: 232.476  Volume: 398.5
  Hydrophobic surface: 647.76  Hydrophilic surface: 43.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01931759
IBS-ZINC05215467