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


IBS-ZINC06759071

 MMsINC code: MMs01969191
Type: Ionized
Formula: C24H28NO4+
SMILES:   O1c2c(ccc(OCC[NH+]3CCCCC3)c2)C(=O)C(c2ccc(OC)cc2)=C1C
InChI:   InChI=1/C24H27NO4/c1-17-23(18-6-8-19(27-2)9-7-18)24(26)21-11-10-20(16-22(21)29-17)28-15-14-25-12-4-3-5-13-25/h6-11,16H,3-5,12-15H2,1-2H3/p+1

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)=88.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.491 g/mol  logS: -5.29385  SlogP: 3.1491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047101  Sterimol/B1: 2.34509  Sterimol/B2: 2.55485  Sterimol/B3: 5.75616
  Sterimol/B4: 6.88839  Sterimol/L: 21.8857 
 
 Surface and Volume Properties
  Accessible surface: 713.076  Positive charged surface: 531.111  Negative charged surface: 181.965  Volume: 397.25
  Hydrophobic surface: 652.135  Hydrophilic surface: 60.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01969190
IBS-ZINC06759071