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


CHEMBRIDGE-ZINC04914801

 MMsINC code: MMs00811218
Type: Neutral
Formula: C23H31NO2
SMILES:   O1C(CN(CC1C)CCOc1ccc(cc1)C(C)(C)c1ccccc1)C
InChI:   InChI=1/C23H31NO2/c1-18-16-24(17-19(2)26-18)14-15-25-22-12-10-21(11-13-22)23(3,4)20-8-6-5-7-9-20/h5-13,18-19H,14-17H2,1-4H3/t18-,19-/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)=133.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -5.42587  SlogP: 4.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082025  Sterimol/B1: 3.09409  Sterimol/B2: 3.62615  Sterimol/B3: 4.8158
  Sterimol/B4: 6.64949  Sterimol/L: 17.3138 
 
 Surface and Volume Properties
  Accessible surface: 660.592  Positive charged surface: 462.995  Negative charged surface: 197.598  Volume: 378.375
  Hydrophobic surface: 574.347  Hydrophilic surface: 86.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00811219
CHEMBRIDGE-ZINC04914801