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


PEAKDALE-ZINC01497460

 MMsINC code: MMs02610449
Type: Neutral
Formula: C20H18N2O
SMILES:   O(c1cc2CCCc2cc1)c1ncc(cn1)-c1ccc(cc1)C
InChI:   InChI=1/C20H18N2O/c1-14-5-7-16(8-6-14)18-12-21-20(22-13-18)23-19-10-9-15-3-2-4-17(15)11-19/h5-13H,2-4H2,1H3

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)=88.2606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.377 g/mol  logS: -6.93351  SlogP: 4.73296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450771  Sterimol/B1: 2.86726  Sterimol/B2: 3.4734  Sterimol/B3: 4.45027
  Sterimol/B4: 5.75906  Sterimol/L: 18.5659 
 
 Surface and Volume Properties
  Accessible surface: 583.418  Positive charged surface: 370.073  Negative charged surface: 201.879  Volume: 307.75
  Hydrophobic surface: 554.527  Hydrophilic surface: 28.891
 
 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.