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


ANALYTICONDISCOVERY-ZINC04222621

 MMsINC code: MMs00031094
Type: Neutral
Formula: C24H36N2O4
SMILES:   O(CCC)c1cc(c2c(CC(CC2)C(C(=O)N2CCN(CC2)CC(O)=O)C)c1C)C
InChI:   InChI=1/C24H36N2O4/c1-5-12-30-22-13-16(2)20-7-6-19(14-21(20)18(22)4)17(3)24(29)26-10-8-25(9-11-26)15-23(27)28/h13,17,19H,5-12,14-15H2,1-4H3,(H,27,28)/t17-,19+/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)=123.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.562 g/mol  logS: -4.22882  SlogP: 3.06198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551866  Sterimol/B1: 2.48992  Sterimol/B2: 3.9531  Sterimol/B3: 4.33184
  Sterimol/B4: 8.60999  Sterimol/L: 19.8114 
 
 Surface and Volume Properties
  Accessible surface: 723.724  Positive charged surface: 538.633  Negative charged surface: 185.092  Volume: 422.875
  Hydrophobic surface: 570.601  Hydrophilic surface: 153.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.