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


IBS-ZINC06760691

 MMsINC code: MMs01971290
Type: Neutral
Formula: C25H28N2O4
SMILES:   O1c2c(ccc(O)c2CNCCCN2CCCC2=O)C(C)=C(Cc2ccccc2)C1=O
InChI:   InChI=1/C25H28N2O4/c1-17-19-10-11-22(28)21(16-26-12-6-14-27-13-5-9-23(27)29)24(19)31-25(30)20(17)15-18-7-3-2-4-8-18/h2-4,7-8,10-11,26,28H,5-6,9,12-16H2,1H3

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)=89.7846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.81979  SlogP: 3.69587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646291  Sterimol/B1: 2.50278  Sterimol/B2: 4.96615  Sterimol/B3: 5.70726
  Sterimol/B4: 6.87578  Sterimol/L: 20.5733 
 
 Surface and Volume Properties
  Accessible surface: 731.119  Positive charged surface: 486.859  Negative charged surface: 244.26  Volume: 412
  Hydrophobic surface: 595.695  Hydrophilic surface: 135.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01971291
IBS-ZINC06760691