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


IBS-ZINC06623733

 MMsINC code: MMs01957608
Type: Ionized
Formula: C24H31N2O5+
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NCCC[NH+]2CCOCC2)C1=O
InChI:   InChI=1/C24H30N2O5/c1-15-14-30-22-17(3)23-20(13-19(15)22)16(2)18(24(28)31-23)5-6-21(27)25-7-4-8-26-9-11-29-12-10-26/h13-14H,4-12H2,1-3H3,(H,25,27)/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)=74.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.521 g/mol  logS: -5.18042  SlogP: 1.94374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213912  Sterimol/B1: 2.13529  Sterimol/B2: 3.31041  Sterimol/B3: 3.43217
  Sterimol/B4: 7.724  Sterimol/L: 23.6583 
 
 Surface and Volume Properties
  Accessible surface: 756.67  Positive charged surface: 554.975  Negative charged surface: 196.048  Volume: 423.75
  Hydrophobic surface: 611.925  Hydrophilic surface: 144.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01957607
IBS-ZINC06623733