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


NCID-ZINC05664233

 MMsINC code: MMs02484980
Type: Neutral
Formula: C19H24N2O3
SMILES:   OC1CC2CC(c3[nH]c4c(c3CCN(C1)C2)cccc4)C(OC)=O
InChI:   InChI=1/C19H24N2O3/c1-24-19(23)16-9-12-8-13(22)11-21(10-12)7-6-15-14-4-2-3-5-17(14)20-18(15)16/h2-5,12-13,16,20,22H,6-11H2,1H3/t12-,13+,16+/m1/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)=156.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -2.65339  SlogP: 2.05347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40088  Sterimol/B1: 3.13143  Sterimol/B2: 4.11652  Sterimol/B3: 4.64376
  Sterimol/B4: 7.58657  Sterimol/L: 12.6452 
 
 Surface and Volume Properties
  Accessible surface: 528.353  Positive charged surface: 404.847  Negative charged surface: 121.233  Volume: 317.75
  Hydrophobic surface: 442.779  Hydrophilic surface: 85.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02484981
NCID-ZINC05664233