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


CHEMDIV-ZINC05146544

MMsINC code: MMs00991975

Type: Neutral
Formula: C23H32N2O2
SMILES:   OC(=O)c1c(CNC2CCCC(C)C2C)c(n(Cc2ccccc2)c1C)C
InChI:   InChI=1/C23H32N2O2/c1-15-9-8-12-21(16(15)2)24-13-20-17(3)25(18(4)22(20)23(26)27)14-19-10-6-5-7-11-19/h5-7,10-11,15-16,21,24H,8-9,12-14H2,1-4H3,(H,26,27)/t15-,16-,21+/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)=81.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -4.01482  SlogP: 5.29854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822251  Sterimol/B1: 2.59461  Sterimol/B2: 3.67981  Sterimol/B3: 4.19405
  Sterimol/B4: 7.84021  Sterimol/L: 17.7255 
 
 Surface and Volume Properties
  Accessible surface: 654.42  Positive charged surface: 424.736  Negative charged surface: 229.684  Volume: 390.875
  Hydrophobic surface: 511.534  Hydrophilic surface: 142.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.