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


IBS-ZINC02094411

 MMsINC code: MMs01783127
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O(C)c1cc2c(cc1O)CC[NH+](CC(=O)c1c3cc(OC)ccc3[nH]c1C)C2C
InChI:   InChI=1/C23H26N2O4/c1-13-23(18-10-16(28-3)5-6-19(18)24-13)21(27)12-25-8-7-15-9-20(26)22(29-4)11-17(15)14(25)2/h5-6,9-11,14,24,26H,7-8,12H2,1-4H3/p+1/t14-/m1/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)=90.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.18437  SlogP: 2.67949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100443  Sterimol/B1: 2.34307  Sterimol/B2: 4.51986  Sterimol/B3: 5.01446
  Sterimol/B4: 9.72226  Sterimol/L: 18.3048 
 
 Surface and Volume Properties
  Accessible surface: 676.828  Positive charged surface: 487.599  Negative charged surface: 184.054  Volume: 389.25
  Hydrophobic surface: 554.062  Hydrophilic surface: 122.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01783126
IBS-ZINC02094411