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


ASINEX-ZINC00798155

 MMsINC code: MMs00168784
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1c2c(C3CC1(N(C)C(O)=C3C(=O)Nc1ccc(cc1)C(OCC)=O)C)cccc2
InChI:   InChI=1/C23H24N2O5/c1-4-29-22(28)14-9-11-15(12-10-14)24-20(26)19-17-13-23(2,25(3)21(19)27)30-18-8-6-5-7-16(17)18/h5-12,17,27H,4,13H2,1-3H3,(H,24,26)/t17-,23-/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)=88.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.07618  SlogP: 3.7993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770368  Sterimol/B1: 2.58499  Sterimol/B2: 4.26526  Sterimol/B3: 5.72909
  Sterimol/B4: 6.78983  Sterimol/L: 19.2869 
 
 Surface and Volume Properties
  Accessible surface: 678.126  Positive charged surface: 444.004  Negative charged surface: 234.122  Volume: 384.75
  Hydrophobic surface: 542.963  Hydrophilic surface: 135.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00168786
ASINEX-ZINC00798155


MMs00168785
ASINEX-ZINC00798155


MMs00168787
ASINEX-ZINC00798155