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


ASINEX-ZINC04011751

 MMsINC code: MMs00296180
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C(=O)c1ccccc1)C1(CC(N(CC1C)C)C)C#C
InChI:   InChI=1/C17H21NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h1,6-10,13-14H,11-12H2,2-4H3/t13-,14+,17-/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)=60.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.66451  SlogP: 2.57551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105769  Sterimol/B1: 2.31554  Sterimol/B2: 2.56303  Sterimol/B3: 5.99384
  Sterimol/B4: 7.56282  Sterimol/L: 15.1242 
 
 Surface and Volume Properties
  Accessible surface: 519.117  Positive charged surface: 331.413  Negative charged surface: 187.704  Volume: 284.25
  Hydrophobic surface: 460.384  Hydrophilic surface: 58.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00296181
ASINEX-ZINC04011751