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


CHEMBLOCK-ZINC04186753

 MMsINC code: MMs00545892
Type: Neutral
Formula: C23H24N2O4
SMILES:   O=C1c2c(ccc(C(=O)NC3CCCCC3)c2NCCO)C(=O)c2c1cccc2
InChI:   InChI=1/C23H24N2O4/c26-13-12-24-20-18(23(29)25-14-6-2-1-3-7-14)11-10-17-19(20)22(28)16-9-5-4-8-15(16)21(17)27/h4-5,8-11,14,24,26H,1-3,6-7,12-13H2,(H,25,29)

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)=159.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -5.09619  SlogP: 2.9287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358017  Sterimol/B1: 3.34748  Sterimol/B2: 3.39146  Sterimol/B3: 4.11705
  Sterimol/B4: 5.79524  Sterimol/L: 19.1104 
 
 Surface and Volume Properties
  Accessible surface: 615.167  Positive charged surface: 429.746  Negative charged surface: 185.421  Volume: 370.75
  Hydrophobic surface: 492.599  Hydrophilic surface: 122.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.