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


CHEMDIV-ZINC02488760

 MMsINC code: MMs00881145
Type: Neutral
Formula: C18H29NO2
SMILES:   OC1CC(NC(C)(C)C1CCC(O)c1ccccc1)(C)C
InChI:   InChI=1/C18H29NO2/c1-17(2)12-16(21)14(18(3,4)19-17)10-11-15(20)13-8-6-5-7-9-13/h5-9,14-16,19-21H,10-12H2,1-4H3/t14-,15+,16-/m1/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)=72.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -2.85962  SlogP: 3.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111571  Sterimol/B1: 2.48623  Sterimol/B2: 2.975  Sterimol/B3: 5.42728
  Sterimol/B4: 5.86976  Sterimol/L: 15.843 
 
 Surface and Volume Properties
  Accessible surface: 545.644  Positive charged surface: 369.633  Negative charged surface: 176.011  Volume: 311.75
  Hydrophobic surface: 409.085  Hydrophilic surface: 136.559
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00881146
CHEMDIV-ZINC02488760