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


PUBCHEM-ZINC03615972

 MMsINC code: MMs03023082
Type: Neutral
Formula: C14H22N2O
SMILES:   O=C(NC(C)c1ccccc1)C(NCCC)C
InChI:   InChI=1/C14H22N2O/c1-4-10-15-12(3)14(17)16-11(2)13-8-6-5-7-9-13/h5-9,11-12,15H,4,10H2,1-3H3,(H,16,17)/t11-,12+/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)=40.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -2.48135  SlogP: 2.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922964  Sterimol/B1: 2.97183  Sterimol/B2: 3.43278  Sterimol/B3: 4.75902
  Sterimol/B4: 4.77545  Sterimol/L: 16.4793 
 
 Surface and Volume Properties
  Accessible surface: 511.443  Positive charged surface: 336.773  Negative charged surface: 174.67  Volume: 260.625
  Hydrophobic surface: 404.338  Hydrophilic surface: 107.105
 
 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


MMs03023083
PUBCHEM-ZINC03615972