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


IBS-ZINC04994114

 MMsINC code: MMs01910579
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(C)c1ccccc1C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)ccc1
InChI:   InChI=1/C24H28N2O5/c1-25(2)13-8-14-26-21(18-11-5-6-12-19(18)31-4)20(23(28)24(26)29)22(27)16-9-7-10-17(15-16)30-3/h5-7,9-12,15,21,27H,8,13-14H2,1-4H3/b22-20+/t21-/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)=116.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.06302  SlogP: 3.1727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129428  Sterimol/B1: 2.87703  Sterimol/B2: 3.65474  Sterimol/B3: 6.69612
  Sterimol/B4: 9.58062  Sterimol/L: 17.4427 
 
 Surface and Volume Properties
  Accessible surface: 713.794  Positive charged surface: 536.913  Negative charged surface: 176.881  Volume: 412.5
  Hydrophobic surface: 618.266  Hydrophilic surface: 95.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs01910577
IBS-ZINC04994114