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


CHEMBRIDGE-ZINC01056329

 MMsINC code: MMs00654926
Type: Neutral
Formula: C18H23N3O3
SMILES:   o1nc(C)c(C(=O)N2CCN(CC2)c2ccccc2OCC)c1C
InChI:   InChI=1/C18H23N3O3/c1-4-23-16-8-6-5-7-15(16)20-9-11-21(12-10-20)18(22)17-13(2)19-24-14(17)3/h5-8H,4,9-12H2,1-3H3

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)=146.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -2.94633  SlogP: 2.65254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940983  Sterimol/B1: 1.969  Sterimol/B2: 3.17542  Sterimol/B3: 4.74378
  Sterimol/B4: 8.8225  Sterimol/L: 14.3317 
 
 Surface and Volume Properties
  Accessible surface: 599.661  Positive charged surface: 388.785  Negative charged surface: 210.876  Volume: 323
  Hydrophobic surface: 510.056  Hydrophilic surface: 89.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.