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


ENAMINE-ZINC02655323

 MMsINC code: MMs01278424
Type: Neutral
Formula: C22H24N4O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)CN2C(=O)C(NC2=O)Cc2ccccc2)cc1
InChI:   InChI=1/C22H24N4O4/c27-20(23-17-6-8-18(9-7-17)25-10-12-30-13-11-25)15-26-21(28)19(24-22(26)29)14-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H,23,27)(H,24,29)/t19-/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)=141.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -4.07918  SlogP: 1.62477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411671  Sterimol/B1: 2.4499  Sterimol/B2: 3.96382  Sterimol/B3: 4.27357
  Sterimol/B4: 6.56128  Sterimol/L: 21.3134 
 
 Surface and Volume Properties
  Accessible surface: 691.953  Positive charged surface: 456.449  Negative charged surface: 235.503  Volume: 381.75
  Hydrophobic surface: 528.235  Hydrophilic surface: 163.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.