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


PHARMEK-ZINC01273367

 MMsINC code: MMs02620225
Type: Neutral
Formula: C15H15NO
SMILES:   O=C1c2c(CCC1)c1c(nc2CC)cccc1
InChI:   InChI=1/C15H15NO/c1-2-12-15-11(7-5-9-14(15)17)10-6-3-4-8-13(10)16-12/h3-4,6,8H,2,5,7,9H2,1H3

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)=63.2535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.291 g/mol  logS: -3.3745  SlogP: 3.31614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751795  Sterimol/B1: 2.09791  Sterimol/B2: 2.20013  Sterimol/B3: 3.74546
  Sterimol/B4: 7.96351  Sterimol/L: 11.3484 
 
 Surface and Volume Properties
  Accessible surface: 437.114  Positive charged surface: 279.318  Negative charged surface: 151.309  Volume: 229.125
  Hydrophobic surface: 378.836  Hydrophilic surface: 58.278
 
 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.