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


PUBCHEM-ZINC06548548

 MMsINC code: MMs03791670
Type: Neutral
Formula: C16H18N2
SMILES:   n1cc(ccc1)C1NCCC1Cc1ccccc1
InChI:   InChI=1/C16H18N2/c1-2-5-13(6-3-1)11-14-8-10-18-16(14)15-7-4-9-17-12-15/h1-7,9,12,14,16,18H,8,10-11H2/t14-,16-/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)=72.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -2.12355  SlogP: 3.07037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185293  Sterimol/B1: 3.46594  Sterimol/B2: 3.49228  Sterimol/B3: 3.65061
  Sterimol/B4: 6.44798  Sterimol/L: 12.7138 
 
 Surface and Volume Properties
  Accessible surface: 468.02  Positive charged surface: 319.991  Negative charged surface: 148.029  Volume: 252.25
  Hydrophobic surface: 430.319  Hydrophilic surface: 37.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03791671
PUBCHEM-ZINC06548548