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


ENAMINE-ZINC03406452

 MMsINC code: MMs01423082
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C(NCCc1ccc(cc1)C(C)C)c1cc(NC(=O)C)cc(NC(=O)C)c1
InChI:   InChI=1/C22H27N3O3/c1-14(2)18-7-5-17(6-8-18)9-10-23-22(28)19-11-20(24-15(3)26)13-21(12-19)25-16(4)27/h5-8,11-14H,9-10H2,1-4H3,(H,23,28)(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)=86.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -5.28364  SlogP: 3.69927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258006  Sterimol/B1: 2.9776  Sterimol/B2: 4.35195  Sterimol/B3: 6.65895
  Sterimol/B4: 6.99081  Sterimol/L: 20.2423 
 
 Surface and Volume Properties
  Accessible surface: 718.833  Positive charged surface: 460.457  Negative charged surface: 258.376  Volume: 382.5
  Hydrophobic surface: 534.815  Hydrophilic surface: 184.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.