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


IBS-ZINC04089095

 MMsINC code: MMs01879980
Type: Neutral
Formula: C22H18N2O5
SMILES:   O1c2c(OC1)cc1c(c2)C(N2C(C1)C1(O)N(C(C)C2=O)C(=O)c2c1cccc2)=C
InChI:   InChI=1/C22H18N2O5/c1-11-15-9-18-17(28-10-29-18)7-13(15)8-19-22(27)16-6-4-3-5-14(16)21(26)24(22)12(2)20(25)23(11)19/h3-7,9,12,19,27H,1,8,10H2,2H3/t12-,19-,22-/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)=151.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.395 g/mol  logS: -4.41212  SlogP: 2.15397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110893  Sterimol/B1: 2.31259  Sterimol/B2: 2.55422  Sterimol/B3: 5.44349
  Sterimol/B4: 9.08431  Sterimol/L: 14.38 
 
 Surface and Volume Properties
  Accessible surface: 576.213  Positive charged surface: 347.53  Negative charged surface: 228.682  Volume: 344.875
  Hydrophobic surface: 382.906  Hydrophilic surface: 193.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.