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


IBS-ZINC01317974

 MMsINC code: MMs01767122
Type: Neutral
Formula: C23H30NO5+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)Cc1ccccc1OC)c2OC
InChI:   InChI=1/C23H30NO5/c1-24(2)10-9-16-12-20-22(29-14-28-20)23(27-4)21(16)18(24)13-17(25)11-15-7-5-6-8-19(15)26-3/h5-8,12,17-18,25H,9-11,13-14H2,1-4H3/q+1/t17-,18+/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)=199.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.495 g/mol  logS: -3.19428  SlogP: 3.19524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903822  Sterimol/B1: 2.46634  Sterimol/B2: 3.06957  Sterimol/B3: 4.485
  Sterimol/B4: 8.15927  Sterimol/L: 16.5851 
 
 Surface and Volume Properties
  Accessible surface: 617.158  Positive charged surface: 485.376  Negative charged surface: 131.782  Volume: 389.75
  Hydrophobic surface: 523.423  Hydrophilic surface: 93.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.