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


ENAMINE-ZINC03332484

 MMsINC code: MMs01377622
Type: Neutral
Formula: C23H30N3O3S+
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)C[NH+]1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C23H29N3O3S/c1-16-8-9-18-19(14-16)30-22(21(18)23(28)29-2)24-20(27)15-25-10-12-26(13-11-25)17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,24,27)/p+1/t16-/m0/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)=109.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -5.28183  SlogP: 2.00304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615709  Sterimol/B1: 2.35526  Sterimol/B2: 4.26191  Sterimol/B3: 5.1926
  Sterimol/B4: 9.14095  Sterimol/L: 21.4823 
 
 Surface and Volume Properties
  Accessible surface: 738.189  Positive charged surface: 547.264  Negative charged surface: 190.924  Volume: 418
  Hydrophobic surface: 625.551  Hydrophilic surface: 112.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs01377623
ENAMINE-ZINC03332484