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


PUBCHEM-ZINC06627882

 MMsINC code: MMs03829542
Type: Neutral
Formula: C19H22N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccccc1)c1ncc(cc1)C
InChI:   InChI=1/C19H22N2O2/c1-14-10-11-16(20-13-14)18(15-7-3-2-4-8-15)21-12-6-5-9-17(21)19(22)23/h2-4,7-8,10-11,13,17-18H,5-6,9,12H2,1H3,(H,22,23)/t17-,18+/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)=109.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -2.82947  SlogP: 3.51402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226109  Sterimol/B1: 2.91302  Sterimol/B2: 4.86948  Sterimol/B3: 5.17614
  Sterimol/B4: 6.95978  Sterimol/L: 12.926 
 
 Surface and Volume Properties
  Accessible surface: 542.43  Positive charged surface: 372.914  Negative charged surface: 169.516  Volume: 310.75
  Hydrophobic surface: 478.398  Hydrophilic surface: 64.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.