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


PUBCHEM-ZINC06246873

 MMsINC code: MMs03636563
Type: Ionized
Formula: C22H31N4O2S+
SMILES:   S=C(Nc1ccc(OCC)cc1)N(Cc1ncccc1)CCC[NH+]1CCOCC1
InChI:   InChI=1/C22H30N4O2S/c1-2-28-21-9-7-19(8-10-21)24-22(29)26(18-20-6-3-4-11-23-20)13-5-12-25-14-16-27-17-15-25/h3-4,6-11H,2,5,12-18H2,1H3,(H,24,29)/p+1

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)=90.0114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.582 g/mol  logS: -4.1828  SlogP: 2.2509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384431  Sterimol/B1: 2.24461  Sterimol/B2: 3.86371  Sterimol/B3: 4.6862
  Sterimol/B4: 10.6021  Sterimol/L: 21.0287 
 
 Surface and Volume Properties
  Accessible surface: 748.132  Positive charged surface: 546.561  Negative charged surface: 201.572  Volume: 422.5
  Hydrophobic surface: 617.189  Hydrophilic surface: 130.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03636562
PUBCHEM-ZINC06246873