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


PUBCHEM-ZINC04003981

 MMsINC code: MMs03086730
Type: Neutral
Formula: C24H22N2O4
SMILES:   O(CC(O)Cn1c2c(nc1Cc1ccccc1)cccc2)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C24H22N2O4/c27-19(16-30-20-12-10-18(11-13-20)24(28)29)15-26-22-9-5-4-8-21(22)25-23(26)14-17-6-2-1-3-7-17/h1-13,19,27H,14-16H2,(H,28,29)/t19-/m1/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)=97.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -4.94492  SlogP: 4.03157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691019  Sterimol/B1: 2.29397  Sterimol/B2: 2.51149  Sterimol/B3: 4.82364
  Sterimol/B4: 10.8181  Sterimol/L: 18.0037 
 
 Surface and Volume Properties
  Accessible surface: 689.371  Positive charged surface: 393.68  Negative charged surface: 295.691  Volume: 386.5
  Hydrophobic surface: 536.109  Hydrophilic surface: 153.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03086731
PUBCHEM-ZINC04003981