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


PUBCHEM-ZINC01468199

 MMsINC code: MMs02810352
Type: Neutral
Formula: C16H18N2O
SMILES:   O=C/1N=C2N(CCCCC2)\C\1=C\c1ccc(cc1)C
InChI:   InChI=1/C16H18N2O/c1-12-6-8-13(9-7-12)11-14-16(19)17-15-5-3-2-4-10-18(14)15/h6-9,11H,2-5,10H2,1H3/b14-11+

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)=85.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -3.7373  SlogP: 3.15062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038762  Sterimol/B1: 2.86685  Sterimol/B2: 3.12007  Sterimol/B3: 3.54322
  Sterimol/B4: 4.36483  Sterimol/L: 15.4833 
 
 Surface and Volume Properties
  Accessible surface: 485.602  Positive charged surface: 318.131  Negative charged surface: 167.471  Volume: 257.375
  Hydrophobic surface: 420.385  Hydrophilic surface: 65.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.