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


CHEMDIV-ZINC06721777

 MMsINC code: MMs01001405
Type: Neutral
Formula: C24H22N2O4
SMILES:   O1c2c(C3N(N=C(C3)c3cc(OC)ccc3O)C1c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C24H22N2O4/c1-28-16-9-7-15(8-10-16)24-26-21(18-5-3-4-6-23(18)30-24)14-20(25-26)19-13-17(29-2)11-12-22(19)27/h3-13,21,24,27H,14H2,1-2H3/t21-,24+/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)=143.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -4.94275  SlogP: 4.8427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109632  Sterimol/B1: 2.22237  Sterimol/B2: 2.27302  Sterimol/B3: 6.0424
  Sterimol/B4: 10.7078  Sterimol/L: 17.6908 
 
 Surface and Volume Properties
  Accessible surface: 667.332  Positive charged surface: 459.863  Negative charged surface: 207.47  Volume: 382.25
  Hydrophobic surface: 587.135  Hydrophilic surface: 80.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.