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


IBS-ZINC05047125

 MMsINC code: MMs01917359
Type: Ionized
Formula: C22H26NO3+
SMILES:   O1c2c(cc(C[NH+]3CCCCC3CC)c(O)c2C)-c2c(cccc2)C1=O
InChI:   InChI=1/C22H25NO3/c1-3-16-8-6-7-11-23(16)13-15-12-19-17-9-4-5-10-18(17)22(25)26-21(19)14(2)20(15)24/h4-5,9-10,12,16,24H,3,6-8,11,13H2,1-2H3/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)=68.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.454 g/mol  logS: -5.62027  SlogP: 3.51402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115992  Sterimol/B1: 2.57951  Sterimol/B2: 4.26169  Sterimol/B3: 6.4942
  Sterimol/B4: 7.18598  Sterimol/L: 16.5227 
 
 Surface and Volume Properties
  Accessible surface: 613.642  Positive charged surface: 418.486  Negative charged surface: 183.84  Volume: 356.875
  Hydrophobic surface: 511.728  Hydrophilic surface: 101.914
 
 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:  
   
Parent related molecule:


MMs01917358
IBS-ZINC05047125