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


NCID-ZINC01871704

 MMsINC code: MMs02376483
Type: Neutral
Formula: C16H22N2O2
SMILES:   OC1(CCCCC1)CNC(C(O)c1ccccc1)C#N
InChI:   InChI=1/C16H22N2O2/c17-11-14(15(19)13-7-3-1-4-8-13)18-12-16(20)9-5-2-6-10-16/h1,3-4,7-8,14-15,18-20H,2,5-6,9-10,12H2/t14-,15+/m0/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)=81.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.56881  SlogP: 1.99248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635922  Sterimol/B1: 3.44356  Sterimol/B2: 3.49785  Sterimol/B3: 3.74061
  Sterimol/B4: 4.27116  Sterimol/L: 16.4669 
 
 Surface and Volume Properties
  Accessible surface: 524.789  Positive charged surface: 332.759  Negative charged surface: 192.03  Volume: 281.875
  Hydrophobic surface: 406.384  Hydrophilic surface: 118.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.