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


IBS-ZINC02110358

 MMsINC code: MMs01787371
Type: Ionized
Formula: C26H26NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)c1c3c4c(CCc4ccc3)cc1)c2OC
InChI:   InChI=1/C26H25NO4/c1-27-11-10-17-12-22-25(31-14-30-22)26(29-2)24(17)20(27)13-21(28)18-9-8-16-7-6-15-4-3-5-19(18)23(15)16/h3-5,8-9,12,20H,6-7,10-11,13-14H2,1-2H3/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)=98.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.497 g/mol  logS: -6.12614  SlogP: 3.15601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333003  Sterimol/B1: 2.21975  Sterimol/B2: 5.42785  Sterimol/B3: 5.49554
  Sterimol/B4: 10.403  Sterimol/L: 13.9979 
 
 Surface and Volume Properties
  Accessible surface: 652.131  Positive charged surface: 494.196  Negative charged surface: 149.873  Volume: 402.125
  Hydrophobic surface: 569.563  Hydrophilic surface: 82.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01787370
IBS-ZINC02110358