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


PUBCHEM-ZINC02018949

 MMsINC code: MMs02854563
Type: Neutral
Formula: C16H18N2O2
SMILES:   O(C(=O)c1n(cnc1)C1CCCc2c1cccc2)CC
InChI:   InChI=1/C16H18N2O2/c1-2-20-16(19)15-10-17-11-18(15)14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,10-11,14H,2,5,7,9H2,1H3/t14-/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)=44.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -3.41373  SlogP: 3.08097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355423  Sterimol/B1: 2.06763  Sterimol/B2: 4.09089  Sterimol/B3: 5.12748
  Sterimol/B4: 7.94935  Sterimol/L: 11.8521 
 
 Surface and Volume Properties
  Accessible surface: 494.582  Positive charged surface: 342.487  Negative charged surface: 152.095  Volume: 271
  Hydrophobic surface: 415.215  Hydrophilic surface: 79.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.