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


PUBCHEM-ZINC06393594

 MMsINC code: MMs03704444
Type: Neutral
Formula: C24H34N2O5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/C(CC)CO)/CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O5/c1-6-14(13-27)25-16-9-23(2,3)10-18(29)21(16)17(28)8-7-15-22-19(30)11-24(4,5)12-20(22)31-26-15/h14,21,27H,6-13H2,1-5H3/b25-16+/t14-,21-/m0/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)=117.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.545 g/mol  logS: -4.17356  SlogP: 3.54854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0901951  Sterimol/B1: 2.47209  Sterimol/B2: 4.2749  Sterimol/B3: 6.13189
  Sterimol/B4: 6.8348  Sterimol/L: 17.9632 
 
 Surface and Volume Properties
  Accessible surface: 705.086  Positive charged surface: 479.522  Negative charged surface: 225.563  Volume: 422.5
  Hydrophobic surface: 482.293  Hydrophilic surface: 222.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03704445
PUBCHEM-ZINC06393594