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


AURORAFEINCHEMIE-ZINC06744572

 MMsINC code: MMs00480882
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(C)c1cc(ccc1)C1NCCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C16H24N2O3/c1-16(2,3)21-15(19)18-9-8-17-14(11-18)12-6-5-7-13(10-12)20-4/h5-7,10,14,17H,8-9,11H2,1-4H3/t14-/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)=77.4719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.44963  SlogP: 2.6721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633485  Sterimol/B1: 2.67371  Sterimol/B2: 2.70902  Sterimol/B3: 4.58231
  Sterimol/B4: 6.94809  Sterimol/L: 16.6916 
 
 Surface and Volume Properties
  Accessible surface: 558.587  Positive charged surface: 419.497  Negative charged surface: 139.091  Volume: 298.375
  Hydrophobic surface: 461.335  Hydrophilic surface: 97.252
 
 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


MMs00480883
AURORAFEINCHEMIE-ZINC06744572