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


PUBCHEM-ZINC04681482

 MMsINC code: MMs03155309
Type: Neutral
Formula: C17H24N2O2
SMILES:   O=C(NC1CCCCC1C)C(=O)NCCc1ccccc1
InChI:   InChI=1/C17H24N2O2/c1-13-7-5-6-10-15(13)19-17(21)16(20)18-12-11-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3,(H,18,20)(H,19,21)/t13-,15+/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)=54.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.43796  SlogP: 2.04017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547216  Sterimol/B1: 2.00017  Sterimol/B2: 3.27939  Sterimol/B3: 4.02617
  Sterimol/B4: 6.8418  Sterimol/L: 17.5736 
 
 Surface and Volume Properties
  Accessible surface: 571.056  Positive charged surface: 383.857  Negative charged surface: 187.199  Volume: 298.875
  Hydrophobic surface: 469.131  Hydrophilic surface: 101.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.