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


NCID-ZINC05714494

 MMsINC code: MMs02488681
Type: Neutral
Formula: C23H28N2O4
SMILES:   O=C1N(CC1NC(OC(C)(C)C)=O)C(COCc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H28N2O4/c1-23(2,3)29-22(27)24-19-14-25(21(19)26)20(18-12-8-5-9-13-18)16-28-15-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H,24,27)/t19-,20+/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)=90.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.71542  SlogP: 4.0419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971886  Sterimol/B1: 3.93517  Sterimol/B2: 4.47054  Sterimol/B3: 5.35984
  Sterimol/B4: 7.62306  Sterimol/L: 16.8846 
 
 Surface and Volume Properties
  Accessible surface: 706.54  Positive charged surface: 432.936  Negative charged surface: 248.242  Volume: 397.875
  Hydrophobic surface: 552.827  Hydrophilic surface: 153.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.