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


PUBCHEM-ZINC05672566

 MMsINC code: MMs03342748
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C(=O)CN(C(=O)c1[nH]c(cc1)-c1ccccc1)C(C(=O)NC1CCCCC1)C)CC
InChI:   InChI=1/C24H31N3O4/c1-3-31-22(28)16-27(17(2)23(29)25-19-12-8-5-9-13-19)24(30)21-15-14-20(26-21)18-10-6-4-7-11-18/h4,6-7,10-11,14-15,17,19,26H,3,5,8-9,12-13,16H2,1-2H3,(H,25,29)/t17-/m0/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)=111.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -5.12264  SlogP: 3.5244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896116  Sterimol/B1: 2.17842  Sterimol/B2: 3.94891  Sterimol/B3: 4.79704
  Sterimol/B4: 9.50903  Sterimol/L: 19.3024 
 
 Surface and Volume Properties
  Accessible surface: 707.396  Positive charged surface: 451.046  Negative charged surface: 256.35  Volume: 420.375
  Hydrophobic surface: 576.754  Hydrophilic surface: 130.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.