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


PUBCHEM-ZINC06562709

 MMsINC code: MMs03796690
Type: Neutral
Formula: C24H30N2O4
SMILES:   OCC(NC(=O)C(CC=C)CC(=O)N(Cc1ccccc1)CCO)c1ccccc1
InChI:   InChI=1/C24H30N2O4/c1-2-9-21(24(30)25-22(18-28)20-12-7-4-8-13-20)16-23(29)26(14-15-27)17-19-10-5-3-6-11-19/h2-8,10-13,21-22,27-28H,1,9,14-18H2,(H,25,30)/t21-,22+/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)=83.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -3.60386  SlogP: 2.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182306  Sterimol/B1: 2.097  Sterimol/B2: 2.20303  Sterimol/B3: 8.5428
  Sterimol/B4: 8.92222  Sterimol/L: 19.0033 
 
 Surface and Volume Properties
  Accessible surface: 735.634  Positive charged surface: 481.615  Negative charged surface: 254.019  Volume: 417.375
  Hydrophobic surface: 569.884  Hydrophilic surface: 165.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.