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


CHEMBLOCK-ZINC02148813

 MMsINC code: MMs00529621
Type: Neutral
Formula: C18H28N2O3
SMILES:   O1CCC(CC1)(C(=O)NCCCN(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C18H28N2O3/c1-20(2)12-4-11-19-17(21)18(9-13-23-14-10-18)15-5-7-16(22-3)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,19,21)

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)=76.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.18666  SlogP: 1.8113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110605  Sterimol/B1: 3.70986  Sterimol/B2: 4.64077  Sterimol/B3: 4.88605
  Sterimol/B4: 8.15407  Sterimol/L: 15.1993 
 
 Surface and Volume Properties
  Accessible surface: 605.455  Positive charged surface: 505.395  Negative charged surface: 100.059  Volume: 330.375
  Hydrophobic surface: 560.658  Hydrophilic surface: 44.797
 
 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


MMs00529622
CHEMBLOCK-ZINC02148813