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


IBS-ZINC05557329

 MMsINC code: MMs01955801
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C(C(N1CC(CC(C1)C)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H24N2O/c1-12-8-13(2)11-20(10-12)14(3)18(21)16-9-19-17-7-5-4-6-15(16)17/h4-7,9,12-14,19H,8,10-11H2,1-3H3/t12-,13-,14-/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)=79.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.36248  SlogP: 3.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585379  Sterimol/B1: 2.12743  Sterimol/B2: 3.08122  Sterimol/B3: 3.9896
  Sterimol/B4: 6.56083  Sterimol/L: 16.2166 
 
 Surface and Volume Properties
  Accessible surface: 528.22  Positive charged surface: 352.878  Negative charged surface: 170.177  Volume: 299.125
  Hydrophobic surface: 421.5  Hydrophilic surface: 106.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01955802
IBS-ZINC05557329