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


PUBCHEM-ZINC05126689

 MMsINC code: MMs03206002
Type: Neutral
Formula: C17H28N2O
SMILES:   O(CCCCCN1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C17H28N2O/c1-15-12-16(2)14-17(13-15)20-11-5-3-4-8-19-9-6-18-7-10-19/h12-14,18H,3-11H2,1-2H3

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)=66.5805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.424 g/mol  logS: -2.80208  SlogP: 2.75774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204212  Sterimol/B1: 2.08757  Sterimol/B2: 2.84405  Sterimol/B3: 3.45197
  Sterimol/B4: 7.1585  Sterimol/L: 19.2505 
 
 Surface and Volume Properties
  Accessible surface: 606.029  Positive charged surface: 483.834  Negative charged surface: 122.195  Volume: 306
  Hydrophobic surface: 566.318  Hydrophilic surface: 39.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03206003
PUBCHEM-ZINC05126689