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


CHEMBLOCK-ZINC04344152

 MMsINC code: MMs00548473
Type: Neutral
Formula: C16H20N2O3
SMILES:   o1nc(cc1C1(O)CCN(CC1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C16H20N2O3/c1-18-9-7-16(19,8-10-18)15-11-14(17-21-15)12-3-5-13(20-2)6-4-12/h3-6,11,19H,7-10H2,1-2H3

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)=67.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.851  SlogP: 2.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032447  Sterimol/B1: 2.96616  Sterimol/B2: 3.00465  Sterimol/B3: 3.56067
  Sterimol/B4: 4.59784  Sterimol/L: 18.491 
 
 Surface and Volume Properties
  Accessible surface: 532.693  Positive charged surface: 388.435  Negative charged surface: 144.258  Volume: 281
  Hydrophobic surface: 461.675  Hydrophilic surface: 71.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00548474
CHEMBLOCK-ZINC04344152