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


ENAMINE-ZINC04476592

 MMsINC code: MMs01540196
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(CC)c1ccc(cc1)CN(C(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1)C
InChI:   InChI=1/C22H25N3O4/c1-4-29-18-12-10-16(11-13-18)14-24(3)19(26)15-25-20(27)22(2,23-21(25)28)17-8-6-5-7-9-17/h5-13H,4,14-15H2,1-3H3,(H,23,28)/t22-/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)=71.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.34167  SlogP: 3.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908356  Sterimol/B1: 3.20682  Sterimol/B2: 3.43648  Sterimol/B3: 5.15362
  Sterimol/B4: 8.88221  Sterimol/L: 16.9885 
 
 Surface and Volume Properties
  Accessible surface: 676.617  Positive charged surface: 439.169  Negative charged surface: 237.447  Volume: 387
  Hydrophobic surface: 519.377  Hydrophilic surface: 157.24
 
 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.