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


IBS-ZINC01448218

 MMsINC code: MMs01768060
Type: Neutral
Formula: C25H28N2O7
SMILES:   O1C=C(Oc2ccc(cc2)C(OCC)=O)C(=O)c2c1c(CN1CCN(CC1)CCO)c(O)cc2
InChI:   InChI=1/C25H28N2O7/c1-2-32-25(31)17-3-5-18(6-4-17)34-22-16-33-24-19(23(22)30)7-8-21(29)20(24)15-27-11-9-26(10-12-27)13-14-28/h3-8,16,28-29H,2,9-15H2,1H3

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)=162.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.506 g/mol  logS: -4.36316  SlogP: 2.4407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683472  Sterimol/B1: 2.30009  Sterimol/B2: 3.49166  Sterimol/B3: 4.77482
  Sterimol/B4: 9.9592  Sterimol/L: 20.1376 
 
 Surface and Volume Properties
  Accessible surface: 777.985  Positive charged surface: 546.502  Negative charged surface: 231.483  Volume: 432
  Hydrophobic surface: 583.327  Hydrophilic surface: 194.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01768061
IBS-ZINC01448218