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


IBS-ZINC06645711

 MMsINC code: MMs01959216
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(CCC)c1ccc(cc1OC)C(CN)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H24N2O2/c1-3-10-24-19-9-8-14(11-20(19)23-2)16(12-21)17-13-22-18-7-5-4-6-15(17)18/h4-9,11,13,16,22H,3,10,12,21H2,1-2H3/t16-/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)=101.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.67337  SlogP: 4.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162674  Sterimol/B1: 3.12322  Sterimol/B2: 3.63395  Sterimol/B3: 5.86057
  Sterimol/B4: 7.69831  Sterimol/L: 17.2841 
 
 Surface and Volume Properties
  Accessible surface: 625.615  Positive charged surface: 444.585  Negative charged surface: 176.209  Volume: 334.125
  Hydrophobic surface: 489.058  Hydrophilic surface: 136.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01959217
IBS-ZINC06645711