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


IBS-ZINC04980905

 MMsINC code: MMs01909963
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(C)c1cc(ccc1)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1cc(OC)ccc
1
InChI:   InChI=1/C24H28N2O5/c1-25(2)12-7-13-26-21(16-8-5-10-18(14-16)30-3)20(23(28)24(26)29)22(27)17-9-6-11-19(15-17)31-4/h5-6,8-11,14-15,21,27H,7,12-13H2,1-4H3/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)=121.071 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: 0.111347  Sterimol/B1: 4.21034  Sterimol/B2: 4.81457  Sterimol/B3: 4.97501
  Sterimol/B4: 7.83345  Sterimol/L: 16.8402 
 
 Surface and Volume Properties
  Accessible surface: 660.174  Positive charged surface: 507.721  Negative charged surface: 152.453  Volume: 411.25
  Hydrophobic surface: 524.473  Hydrophilic surface: 135.701
 
 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:


MMs01909961
IBS-ZINC04980905