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


PUBCHEM-ZINC05976929

 MMsINC code: MMs03472349
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(CCC(C)C)c1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C24H28N2O5/c1-16(2)9-13-31-19-6-4-5-18(15-19)21-20(22(27)17-7-10-25-11-8-17)23(28)24(29)26(21)12-14-30-3/h4-8,10-11,15-16,20-21H,9,12-14H2,1-3H3/t20-,21+/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)=94.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.25524  SlogP: 3.1999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111845  Sterimol/B1: 4.28932  Sterimol/B2: 4.66482  Sterimol/B3: 6.77026
  Sterimol/B4: 7.16132  Sterimol/L: 18.3012 
 
 Surface and Volume Properties
  Accessible surface: 740.688  Positive charged surface: 521.794  Negative charged surface: 218.894  Volume: 412.75
  Hydrophobic surface: 586.896  Hydrophilic surface: 153.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs03472351
PUBCHEM-ZINC05976929


MMs03472352
PUBCHEM-ZINC05976929


MMs03472350
PUBCHEM-ZINC05976929