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


PUBCHEM-ZINC05838831

 MMsINC code: MMs03409554
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)NCCC
InChI:   InChI=1/C23H31N3O4/c1-5-13-24-21(27)20(26-22(28)30-23(2,3)4)14-18-11-12-19(15-25-18)29-16-17-9-7-6-8-10-17/h6-12,15,20H,5,13-14,16H2,1-4H3,(H,24,27)(H,26,28)/t20-/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)=87.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.06554  SlogP: 3.88897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454546  Sterimol/B1: 2.52607  Sterimol/B2: 3.46555  Sterimol/B3: 3.9228
  Sterimol/B4: 10.491  Sterimol/L: 21.2412 
 
 Surface and Volume Properties
  Accessible surface: 767.686  Positive charged surface: 516.172  Negative charged surface: 251.514  Volume: 417.375
  Hydrophobic surface: 618.069  Hydrophilic surface: 149.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.