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


ENAMINE-ZINC03311788

 MMsINC code: MMs01364389
Type: Tautomer
Formula: C18H30N2O3
SMILES:   O(C)c1ccc(N2CCN(CC2)CC(O)COC(C)(C)C)cc1
InChI:   InChI=1/C18H30N2O3/c1-18(2,3)23-14-16(21)13-19-9-11-20(12-10-19)15-5-7-17(22-4)8-6-15/h5-8,16,21H,9-14H2,1-4H3/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)=168.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.449 g/mol  logS: -2.33113  SlogP: 1.9932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341734  Sterimol/B1: 2.12088  Sterimol/B2: 3.93695  Sterimol/B3: 4.53964
  Sterimol/B4: 4.89944  Sterimol/L: 20.256 
 
 Surface and Volume Properties
  Accessible surface: 624.254  Positive charged surface: 479.955  Negative charged surface: 144.299  Volume: 339.875
  Hydrophobic surface: 502.994  Hydrophilic surface: 121.26
 
 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:  
   
Parent related molecule:


MMs01364388
ENAMINE-ZINC03311788