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


PUBCHEM-ZINC06266602

 MMsINC code: MMs03647877
Type: Neutral
Formula: C23H31NO2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN(Cc2ccccc2)C)C1=O
InChI:   InChI=1/C23H31NO2/c1-16-8-7-11-23(2)13-21-18(12-20(16)23)19(22(25)26-21)15-24(3)14-17-9-5-4-6-10-17/h4-6,9-10,18-21H,1,7-8,11-15H2,2-3H3/t18-,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)=126.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -5.05393  SlogP: 4.699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119524  Sterimol/B1: 2.06457  Sterimol/B2: 4.83055  Sterimol/B3: 5.1405
  Sterimol/B4: 7.12583  Sterimol/L: 14.029 
 
 Surface and Volume Properties
  Accessible surface: 551.789  Positive charged surface: 379.651  Negative charged surface: 172.138  Volume: 364.875
  Hydrophobic surface: 451.474  Hydrophilic surface: 100.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03647878
PUBCHEM-ZINC06266602