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


PUBCHEM-ZINC05985244

 MMsINC code: MMs03477647
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CC)c1c2c(ccc1OC)C(NCC2)c1ncc(cc1)CC
InChI:   InChI=1/C19H24N2O2/c1-4-13-6-8-16(21-12-13)18-14-7-9-17(22-3)19(23-5-2)15(14)10-11-20-18/h6-9,12,18,20H,4-5,10-11H2,1-3H3/t18-/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)=97.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -3.07559  SlogP: 3.38184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127096  Sterimol/B1: 2.72855  Sterimol/B2: 5.47518  Sterimol/B3: 5.58135
  Sterimol/B4: 5.93769  Sterimol/L: 16.5091 
 
 Surface and Volume Properties
  Accessible surface: 591.084  Positive charged surface: 452.013  Negative charged surface: 139.07  Volume: 322.75
  Hydrophobic surface: 506.96  Hydrophilic surface: 84.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03477648
PUBCHEM-ZINC05985244