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


CHEMBLOCK-ZINC04629048

 MMsINC code: MMs00566897
Type: Neutral
Formula: C20H16N2O4
SMILES:   O1c2cc(ccc2OC1)C1NCc2c(-n3c1ccc3)cc1OCOc1c2
InChI:   InChI=1/C20H16N2O4/c1-2-14-20(12-3-4-16-17(6-12)24-10-23-16)21-9-13-7-18-19(26-11-25-18)8-15(13)22(14)5-1/h1-8,20-21H,9-11H2/t20-/m0/s1

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)=101.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -3.23989  SlogP: 3.4892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134692  Sterimol/B1: 2.46468  Sterimol/B2: 2.77478  Sterimol/B3: 5.28536
  Sterimol/B4: 7.16069  Sterimol/L: 16.5776 
 
 Surface and Volume Properties
  Accessible surface: 563.018  Positive charged surface: 373.674  Negative charged surface: 189.344  Volume: 311.875
  Hydrophobic surface: 405.631  Hydrophilic surface: 157.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00566898
CHEMBLOCK-ZINC04629048