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


ENAMINE-ZINC04220109

 MMsINC code: MMs01536425
Type: Neutral
Formula: C23H25N3O5
SMILES:   O=C1Nc2c(N(C(=O)COC(=O)CC(NC(=O)C)c3ccccc3)C1(C)C)cccc2
InChI:   InChI=1/C23H25N3O5/c1-15(27)24-18(16-9-5-4-6-10-16)13-21(29)31-14-20(28)26-19-12-8-7-11-17(19)25-22(30)23(26,2)3/h4-12,18H,13-14H2,1-3H3,(H,24,27)(H,25,30)/t18-/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)=162.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.72425  SlogP: 2.6565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582187  Sterimol/B1: 2.40643  Sterimol/B2: 2.64071  Sterimol/B3: 4.81157
  Sterimol/B4: 8.52857  Sterimol/L: 18.0669 
 
 Surface and Volume Properties
  Accessible surface: 697.968  Positive charged surface: 414.54  Negative charged surface: 283.428  Volume: 394.375
  Hydrophobic surface: 523.019  Hydrophilic surface: 174.949
 
 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.