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


CHEMBLOCK-ZINC04690287

 MMsINC code: MMs00569813
Type: Neutral
Formula: C20H27NO3
SMILES:   OC1(CC(N(CC1C)C)C)C#CC(OC(=O)c1ccccc1)(C)C
InChI:   InChI=1/C20H27NO3/c1-15-14-21(5)16(2)13-20(15,23)12-11-19(3,4)24-18(22)17-9-7-6-8-10-17/h6-10,15-16,23H,13-14H2,1-5H3/t15-,16-,20-/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)=100.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -4.12598  SlogP: 2.71661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150819  Sterimol/B1: 3.07778  Sterimol/B2: 3.10637  Sterimol/B3: 5.92423
  Sterimol/B4: 5.92827  Sterimol/L: 16.077 
 
 Surface and Volume Properties
  Accessible surface: 590.776  Positive charged surface: 408.046  Negative charged surface: 182.73  Volume: 339.625
  Hydrophobic surface: 472.396  Hydrophilic surface: 118.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00569814
CHEMBLOCK-ZINC04690287