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


PUBCHEM-ZINC00595806

 MMsINC code: MMs02711187
Type: Neutral
Formula: C17H25NO3
SMILES:   O=C1CC(Cc2n(CC(C)C)c(C)c(c12)CC(O)=O)(C)C
InChI:   InChI=1/C17H25NO3/c1-10(2)9-18-11(3)12(6-15(20)21)16-13(18)7-17(4,5)8-14(16)19/h10H,6-9H2,1-5H3,(H,20,21)

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)=57.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.55295  SlogP: 3.50106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165502  Sterimol/B1: 3.19667  Sterimol/B2: 3.64883  Sterimol/B3: 5.98492
  Sterimol/B4: 6.94389  Sterimol/L: 11.5906 
 
 Surface and Volume Properties
  Accessible surface: 515.873  Positive charged surface: 345.378  Negative charged surface: 170.495  Volume: 298.875
  Hydrophobic surface: 325.124  Hydrophilic surface: 190.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02711188
PUBCHEM-ZINC00595806