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


PUBCHEM-ZINC05596564

 MMsINC code: MMs03318456
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)N1CCCC1
InChI:   InChI=1/C24H31N3O4/c1-24(2,3)31-23(29)26-21(22(28)27-13-7-8-14-27)15-19-11-12-20(16-25-19)30-17-18-9-5-4-6-10-18/h4-6,9-12,16,21H,7-8,13-15,17H2,1-3H3,(H,26,29)/t21-/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)=96.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -3.98295  SlogP: 3.98517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854006  Sterimol/B1: 3.14095  Sterimol/B2: 3.59687  Sterimol/B3: 5.58584
  Sterimol/B4: 10.2118  Sterimol/L: 19.3807 
 
 Surface and Volume Properties
  Accessible surface: 773.307  Positive charged surface: 526.302  Negative charged surface: 247.005  Volume: 424.25
  Hydrophobic surface: 654.285  Hydrophilic surface: 119.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.