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


PUBCHEM-ZINC05421306

 MMsINC code: MMs03264270
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CCCC)C
InChI:   InChI=1/C17H22N2O2/c1-3-4-8-14-16-12(10-15(18-14)17(20)21-2)11-7-5-6-9-13(11)19-16/h5-7,9,14-15,18-19H,3-4,8,10H2,1-2H3/t14-,15+/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)=58.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.71966  SlogP: 3.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655326  Sterimol/B1: 2.26902  Sterimol/B2: 2.77003  Sterimol/B3: 3.83235
  Sterimol/B4: 9.27057  Sterimol/L: 14.8917 
 
 Surface and Volume Properties
  Accessible surface: 554.615  Positive charged surface: 386.444  Negative charged surface: 162.591  Volume: 289.375
  Hydrophobic surface: 458.546  Hydrophilic surface: 96.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03264271
PUBCHEM-ZINC05421306