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


PUBCHEM-ZINC03733210

 MMsINC code: MMs03062004
Type: Neutral
Formula: C18H21N
SMILES:   N1CCC(CC)C1c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H21N/c1-2-14-12-13-19-18(14)17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-11,14,18-19H,2,12-13H2,1H3/t14-,18-/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)=79.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.373 g/mol  logS: -4.82113  SlogP: 4.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333969  Sterimol/B1: 2.11643  Sterimol/B2: 2.34563  Sterimol/B3: 6.28961
  Sterimol/B4: 9.01789  Sterimol/L: 11.3576 
 
 Surface and Volume Properties
  Accessible surface: 484.442  Positive charged surface: 322.449  Negative charged surface: 158.759  Volume: 273.125
  Hydrophobic surface: 444.756  Hydrophilic surface: 39.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03062005
PUBCHEM-ZINC03733210