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


PUBCHEM-ZINC06356216

 MMsINC code: MMs03683225
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccc(cc1)CC)CCC2
InChI:   InChI=1/C23H25N3O3/c1-3-15-5-9-17(10-6-15)26-22(27)19-20(16-7-11-18(29-2)12-8-16)24-13-4-14-25(24)21(19)23(26)28/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20+,21+/m1/s1

Download   format file 
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)=121.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.5143  SlogP: 2.88867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117328  Sterimol/B1: 3.67139  Sterimol/B2: 4.46745  Sterimol/B3: 4.47433
  Sterimol/B4: 9.13198  Sterimol/L: 16.3071 
 
 Surface and Volume Properties
  Accessible surface: 644.626  Positive charged surface: 458.181  Negative charged surface: 186.446  Volume: 381.5
  Hydrophobic surface: 552.452  Hydrophilic surface: 92.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.