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


PUBCHEM-ZINC01181967

 MMsINC code: MMs02784231
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1CCCC1CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H28N2O3/c1-17(2)19-12-10-18(11-13-19)15-22(24(28)25-16-21-9-6-14-29-21)26-23(27)20-7-4-3-5-8-20/h3-5,7-8,10-13,15,17,21H,6,9,14,16H2,1-2H3,(H,25,28)(H,26,27)/b22-15+/t21-/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)=125.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -6.24223  SlogP: 3.8761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076637  Sterimol/B1: 3.21605  Sterimol/B2: 4.4881  Sterimol/B3: 4.83558
  Sterimol/B4: 8.2299  Sterimol/L: 18.4432 
 
 Surface and Volume Properties
  Accessible surface: 698.47  Positive charged surface: 458.335  Negative charged surface: 240.135  Volume: 396.5
  Hydrophobic surface: 592.684  Hydrophilic surface: 105.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.