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


PUBCHEM-ZINC03636351

 MMsINC code: MMs03029960
Type: Neutral
Formula: C14H24N2O
SMILES:   OC(CNc1ccc(cc1)C)CNCCCC
InChI:   InChI=1/C14H24N2O/c1-3-4-9-15-10-14(17)11-16-13-7-5-12(2)6-8-13/h5-8,14-17H,3-4,9-11H2,1-2H3/t14-/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)=47.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.359 g/mol  logS: -2.26386  SlogP: 2.15752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181405  Sterimol/B1: 2.45083  Sterimol/B2: 3.43517  Sterimol/B3: 3.82157
  Sterimol/B4: 3.96838  Sterimol/L: 19.5885 
 
 Surface and Volume Properties
  Accessible surface: 547.96  Positive charged surface: 400.805  Negative charged surface: 147.155  Volume: 264.875
  Hydrophobic surface: 449.694  Hydrophilic surface: 98.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03029961
PUBCHEM-ZINC03636351