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


PUBCHEM-ZINC06912626

 MMsINC code: MMs03901996
Type: Neutral
Formula: C23H32N2O4
SMILES:   O1C2C(C(CNCC(O)c3ccc(nc3)C)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C23H32N2O4/c1-13-5-4-6-16-9-19-20(21(27)23(13,16)3)17(22(28)29-19)11-24-12-18(26)15-8-7-14(2)25-10-15/h6-8,10,13,17-21,24,26-27H,4-5,9,11-12H2,1-3H3/t13-,17+,18-,19+,20+,21+,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)=126.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -2.24621  SlogP: 2.39352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569465  Sterimol/B1: 3.09105  Sterimol/B2: 4.51632  Sterimol/B3: 4.74244
  Sterimol/B4: 5.19382  Sterimol/L: 20.3449 
 
 Surface and Volume Properties
  Accessible surface: 667.597  Positive charged surface: 469.882  Negative charged surface: 197.715  Volume: 392.875
  Hydrophobic surface: 496.972  Hydrophilic surface: 170.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.