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


ASINEX-ZINC03194171

 MMsINC code: MMs00287948
Type: Neutral
Formula: C20H22N2O2
SMILES:   Oc1ccccc1\C=N\C1CCCCC1\N=C\c1ccccc1O
InChI:   InChI=1/C20H22N2O2/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24/h1-2,5-8,11-14,17-18,23-24H,3-4,9-10H2/b21-13+,22-14+/t17-,18+

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)=100.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.613  SlogP: 3.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141581  Sterimol/B1: 3.56901  Sterimol/B2: 3.74721  Sterimol/B3: 5.71537
  Sterimol/B4: 6.77052  Sterimol/L: 13.8508 
 
 Surface and Volume Properties
  Accessible surface: 583.908  Positive charged surface: 396.757  Negative charged surface: 187.151  Volume: 330
  Hydrophobic surface: 518.141  Hydrophilic surface: 65.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.