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


PUBCHEM-ZINC04777374

 MMsINC code: MMs03169967
Type: Neutral
Formula: C17H28N2
SMILES:   N1(CCN(CC1)CCCc1ccccc1)C(CC)C
InChI:   InChI=1/C17H28N2/c1-3-16(2)19-14-12-18(13-15-19)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3/t16-/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)=68.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -2.42249  SlogP: 3.03527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814444  Sterimol/B1: 2.33488  Sterimol/B2: 3.03252  Sterimol/B3: 4.52243
  Sterimol/B4: 4.99211  Sterimol/L: 17.0421 
 
 Surface and Volume Properties
  Accessible surface: 557.791  Positive charged surface: 412.732  Negative charged surface: 145.059  Volume: 296.5
  Hydrophobic surface: 513.145  Hydrophilic surface: 44.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03169968
PUBCHEM-ZINC04777374