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


CHEMBRIDGE-ZINC00235911

 MMsINC code: MMs00597265
Type: Neutral
Formula: C15H18N2O
SMILES:   O(CCn1ccnc1)c1ccc(cc1CC=C)C
InChI:   InChI=1/C15H18N2O/c1-3-4-14-11-13(2)5-6-15(14)18-10-9-17-8-7-16-12-17/h3,5-8,11-12H,1,4,9-10H2,2H3

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)=47.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -3.35991  SlogP: 3.26539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689622  Sterimol/B1: 2.26706  Sterimol/B2: 3.21947  Sterimol/B3: 3.87254
  Sterimol/B4: 8.18272  Sterimol/L: 14.6742 
 
 Surface and Volume Properties
  Accessible surface: 518.939  Positive charged surface: 359.689  Negative charged surface: 159.25  Volume: 258.375
  Hydrophobic surface: 432.417  Hydrophilic surface: 86.522
 
 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.