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


PUBCHEM-ZINC03723732

 MMsINC code: MMs03057259
Type: Ionized
Formula: C25H26N3OS+
SMILES:   s1c2c(nc1C(N1CC[NH2+]CC1)c1ccc(OCc3ccccc3)cc1)cccc2
InChI:   InChI=1/C25H25N3OS/c1-2-6-19(7-3-1)18-29-21-12-10-20(11-13-21)24(28-16-14-26-15-17-28)25-27-22-8-4-5-9-23(22)30-25/h1-13,24,26H,14-18H2/p+1/t24-/m1/s1

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)=118.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -5.25083  SlogP: 4.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608348  Sterimol/B1: 3.98514  Sterimol/B2: 4.34378  Sterimol/B3: 6.69457
  Sterimol/B4: 7.27065  Sterimol/L: 18.3658 
 
 Surface and Volume Properties
  Accessible surface: 731.454  Positive charged surface: 481.677  Negative charged surface: 249.777  Volume: 414
  Hydrophobic surface: 650.735  Hydrophilic surface: 80.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03057258
PUBCHEM-ZINC03723732