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


ASINEX-ZINC00255328

 MMsINC code: MMs00100494
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C)c1ccc(cc1)C(O)c1n(C)c(nc1)C(C)C
InChI:   InChI=1/C15H20N2O2/c1-10(2)15-16-9-13(17(15)3)14(18)11-5-7-12(19-4)8-6-11/h5-10,14,18H,1-4H3/t14-/m0/s1

Download   format file 
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)=51.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.02116  SlogP: 3.0885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147638  Sterimol/B1: 1.969  Sterimol/B2: 3.74835  Sterimol/B3: 4.60806
  Sterimol/B4: 6.62831  Sterimol/L: 15.3956 
 
 Surface and Volume Properties
  Accessible surface: 510.563  Positive charged surface: 367.892  Negative charged surface: 142.671  Volume: 269.5
  Hydrophobic surface: 406.443  Hydrophilic surface: 104.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.