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


PUBCHEM-ZINC05138133

 MMsINC code: MMs03210121
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1cc(N(C)C)ccc1
InChI:   InChI=1/C23H30N2O2/c1-23(2,3)24-16-21(26)17-27-22-12-7-6-10-19(22)14-13-18-9-8-11-20(15-18)25(4)5/h6-12,15,21,24,26H,16-17H2,1-5H3/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)=107.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.5784  SlogP: 3.28021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324238  Sterimol/B1: 2.33138  Sterimol/B2: 4.90681  Sterimol/B3: 5.3757
  Sterimol/B4: 9.57729  Sterimol/L: 17.5108 
 
 Surface and Volume Properties
  Accessible surface: 710.933  Positive charged surface: 492.605  Negative charged surface: 218.329  Volume: 395.375
  Hydrophobic surface: 609.656  Hydrophilic surface: 101.277
 
 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


MMs03210122
PUBCHEM-ZINC05138133