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


PUBCHEM-ZINC06345295

 MMsINC code: MMs03678775
Type: Neutral
Formula: C23H30N2O3
SMILES:   OCC(NC(=O)Cc1c2c(ccc1)cccc2)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C23H30N2O3/c26-16-21(23(28)24-19-12-4-2-1-3-5-13-19)25-22(27)15-18-11-8-10-17-9-6-7-14-20(17)18/h6-11,14,19,21,26H,1-5,12-13,15-16H2,(H,24,28)(H,25,27)/t21-/m1/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)=143.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -5.94197  SlogP: 3.08847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481914  Sterimol/B1: 2.86354  Sterimol/B2: 3.88878  Sterimol/B3: 3.9487
  Sterimol/B4: 7.05352  Sterimol/L: 18.8765 
 
 Surface and Volume Properties
  Accessible surface: 675.5  Positive charged surface: 452.468  Negative charged surface: 214.191  Volume: 384.75
  Hydrophobic surface: 570.708  Hydrophilic surface: 104.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.