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


IBS-ZINC02129946

 MMsINC code: MMs01792500
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(CC)c1ccc(N2C(=O)C(C3NCCc4c3[nH]c3c4cccc3)C(=O)NC2=O)cc1
InChI:   InChI=1/C23H22N4O4/c1-2-31-14-9-7-13(8-10-14)27-22(29)18(21(28)26-23(27)30)20-19-16(11-12-24-20)15-5-3-4-6-17(15)25-19/h3-10,18,20,24-25H,2,11-12H2,1H3,(H,26,28,30)/t18-,20-/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)=75.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.54126  SlogP: 2.74807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144694  Sterimol/B1: 4.2082  Sterimol/B2: 4.31526  Sterimol/B3: 4.85638
  Sterimol/B4: 8.51726  Sterimol/L: 15.9936 
 
 Surface and Volume Properties
  Accessible surface: 663.503  Positive charged surface: 422.992  Negative charged surface: 236.024  Volume: 383.375
  Hydrophobic surface: 485.918  Hydrophilic surface: 177.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.