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


PUBCHEM-ZINC05138966

 MMsINC code: MMs03210973
Type: Neutral
Formula: C17H22N2
SMILES:   n1c2c(cc3c1cccc3)C(NCCCC)CCC2
InChI:   InChI=1/C17H22N2/c1-2-3-11-18-16-9-6-10-17-14(16)12-13-7-4-5-8-15(13)19-17/h4-5,7-8,12,16,18H,2-3,6,9-11H2,1H3/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)=46.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.49845  SlogP: 4.09737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372125  Sterimol/B1: 2.50758  Sterimol/B2: 3.41464  Sterimol/B3: 3.94008
  Sterimol/B4: 7.4899  Sterimol/L: 16.0779 
 
 Surface and Volume Properties
  Accessible surface: 528.89  Positive charged surface: 362.586  Negative charged surface: 160.345  Volume: 274.375
  Hydrophobic surface: 480.195  Hydrophilic surface: 48.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03210974
PUBCHEM-ZINC05138966