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


CHEMDIV-ZINC02944899

 MMsINC code: MMs00896323
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)CCC(=O)Nc1ccc(N2CCC(CC2)C)cc1
InChI:   InChI=1/C16H22N2O3/c1-12-8-10-18(11-9-12)14-4-2-13(3-5-14)17-15(19)6-7-16(20)21/h2-5,12H,6-11H2,1H3,(H,17,19)(H,20,21)

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)=89.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.54343  SlogP: 2.7262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209005  Sterimol/B1: 2.8272  Sterimol/B2: 3.20314  Sterimol/B3: 3.23303
  Sterimol/B4: 4.95141  Sterimol/L: 19.424 
 
 Surface and Volume Properties
  Accessible surface: 551.526  Positive charged surface: 391.181  Negative charged surface: 160.346  Volume: 287.75
  Hydrophobic surface: 377.629  Hydrophilic surface: 173.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00896324
CHEMDIV-ZINC02944899