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


IBS-ZINC05050117

 MMsINC code: MMs01918215
Type: Ionized
Formula: C23H27N2O5+
SMILES:   O(C)c1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H26N2O5/c1-24(2)11-12-25-20(15-7-5-9-17(13-15)29-3)19(22(27)23(25)28)21(26)16-8-6-10-18(14-16)30-4/h5-10,13-14,20,27H,11-12H2,1-4H3/p+1/t20-/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)=91.9856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.478 g/mol  logS: -3.83686  SlogP: 1.5221  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.332812  Sterimol/B1: 2.87519  Sterimol/B2: 5.52056  Sterimol/B3: 6.57527
  Sterimol/B4: 7.55083  Sterimol/L: 15.7442 
 
 Surface and Volume Properties
  Accessible surface: 702.685  Positive charged surface: 523.464  Negative charged surface: 179.22  Volume: 404.25
  Hydrophobic surface: 522.01  Hydrophilic surface: 180.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01918210
IBS-ZINC05050117