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


ASINEX-ZINC04131576

 MMsINC code: MMs00308115
Type: Ionized
Formula: C22H33N4O2S+
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)C)CC1OCCC1)NCCC[NH+](C)C
InChI:   InChI=1/C22H32N4O2S/c1-16-7-8-20-17(12-16)13-18(21(27)24-20)14-26(15-19-6-4-11-28-19)22(29)23-9-5-10-25(2)3/h7-8,12-13,19H,4-6,9-11,14-15H2,1-3H3,(H,23,29)(H,24,27)/p+1/t19-/m0/s1

Download   format file 
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)=35.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.598 g/mol  logS: -4.83037  SlogP: 1.22062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851374  Sterimol/B1: 2.20208  Sterimol/B2: 2.5346  Sterimol/B3: 7.01587
  Sterimol/B4: 9.94397  Sterimol/L: 18.7965 
 
 Surface and Volume Properties
  Accessible surface: 741.253  Positive charged surface: 556.048  Negative charged surface: 185.205  Volume: 423.75
  Hydrophobic surface: 554.16  Hydrophilic surface: 187.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00308114
ASINEX-ZINC04131576