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


PUBCHEM-ZINC05416975

 MMsINC code: MMs03262425
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)CC)C1(CC(N(C)C(C1)C)C)c1ccccc1
InChI:   InChI=1/C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-13(2)18(4)14(3)12-17/h6-10,13-14H,5,11-12H2,1-4H3/t13-,14+,17+

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)=79.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.08043  SlogP: 3.6492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235718  Sterimol/B1: 2.5112  Sterimol/B2: 3.50242  Sterimol/B3: 4.7262
  Sterimol/B4: 8.71901  Sterimol/L: 12.8872 
 
 Surface and Volume Properties
  Accessible surface: 498.742  Positive charged surface: 348.46  Negative charged surface: 150.282  Volume: 290.375
  Hydrophobic surface: 435.296  Hydrophilic surface: 63.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03262426
PUBCHEM-ZINC05416975