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


AURORAFEINCHEMIE-ZINC04062220

 MMsINC code: MMs00465019
Type: Neutral
Formula: C23H30N2O4
SMILES:   o1cccc1CNC(=O)CN1CCC2(O)C(CCCC2)C1c1ccccc1OC
InChI:   InChI=1/C23H30N2O4/c1-28-20-10-3-2-8-18(20)22-19-9-4-5-11-23(19,27)12-13-25(22)16-21(26)24-15-17-7-6-14-29-17/h2-3,6-8,10,14,19,22,27H,4-5,9,11-13,15-16H2,1H3,(H,24,26)/t19-,22-,23-/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)=113.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.49252  SlogP: 3.6346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15891  Sterimol/B1: 2.37982  Sterimol/B2: 4.26919  Sterimol/B3: 7.09441
  Sterimol/B4: 7.36584  Sterimol/L: 16.5721 
 
 Surface and Volume Properties
  Accessible surface: 652.536  Positive charged surface: 450.623  Negative charged surface: 201.913  Volume: 389
  Hydrophobic surface: 567.864  Hydrophilic surface: 84.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00465020
AURORAFEINCHEMIE-ZINC04062220