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


CHEMDIV-ZINC00459226

 MMsINC code: MMs00853706
Type: Neutral
Formula: C20H28N2O3
SMILES:   Oc1ccc2n(C)c(C)c(c2c1CN1CCC(CC1)C)C(OCC)=O
InChI:   InChI=1/C20H28N2O3/c1-5-25-20(24)18-14(3)21(4)16-6-7-17(23)15(19(16)18)12-22-10-8-13(2)9-11-22/h6-7,13,23H,5,8-12H2,1-4H3

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)=66.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.36999  SlogP: 4.22652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157596  Sterimol/B1: 2.16736  Sterimol/B2: 3.74349  Sterimol/B3: 4.14719
  Sterimol/B4: 9.66475  Sterimol/L: 14.3477 
 
 Surface and Volume Properties
  Accessible surface: 583.272  Positive charged surface: 423.653  Negative charged surface: 155.343  Volume: 352.125
  Hydrophobic surface: 465.438  Hydrophilic surface: 117.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00853707
CHEMDIV-ZINC00459226