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


ENAMINE-ZINC03260301

 MMsINC code: MMs01336337
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C(=O)c1cc(C(=O)NNC(=O)c2ccc(cc2)C(C)(C)C)c(nc1C)C)CC
InChI:   InChI=1/C22H27N3O4/c1-7-29-21(28)18-12-17(13(2)23-14(18)3)20(27)25-24-19(26)15-8-10-16(11-9-15)22(4,5)6/h8-12H,7H2,1-6H3,(H,24,26)(H,25,27)

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)=133.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -5.68056  SlogP: 3.24744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159021  Sterimol/B1: 2.40056  Sterimol/B2: 3.50214  Sterimol/B3: 3.7462
  Sterimol/B4: 10.8879  Sterimol/L: 19.4241 
 
 Surface and Volume Properties
  Accessible surface: 721.384  Positive charged surface: 467.844  Negative charged surface: 253.539  Volume: 391.875
  Hydrophobic surface: 524.692  Hydrophilic surface: 196.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.