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


ENAMINE-ZINC06789371

 MMsINC code: MMs01698806
Type: Neutral
Formula: C17H24N2O2
SMILES:   o1nc(cc1C(=O)NC(C)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C17H24N2O2/c1-10-3-15(21-19-10)16(20)18-11(2)17-7-12-4-13(8-17)6-14(5-12)9-17/h3,11-14H,4-9H2,1-2H3,(H,18,20)/t11-,12-,13+,14-,17-/m1/s1

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)=63.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -4.6886  SlogP: 3.31772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988922  Sterimol/B1: 3.31805  Sterimol/B2: 3.84599  Sterimol/B3: 3.94056
  Sterimol/B4: 5.56384  Sterimol/L: 15.3313 
 
 Surface and Volume Properties
  Accessible surface: 513.779  Positive charged surface: 353.157  Negative charged surface: 160.622  Volume: 287.625
  Hydrophobic surface: 436.203  Hydrophilic surface: 77.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.