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


ENAMINE-ZINC06509298

 MMsINC code: MMs01665673
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)NCC(C)c3ccccc3)C2=O)c2c1cccc2
InChI:   InChI=1/C22H23N3O4/c1-15(16-7-3-2-4-8-16)13-23-19(26)14-25-20(27)22(24-21(25)28)11-12-29-18-10-6-5-9-17(18)22/h2-10,15H,11-14H2,1H3,(H,23,26)(H,24,28)/t15-,22-/m1/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)=60.7537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.40709  SlogP: 2.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471746  Sterimol/B1: 2.33742  Sterimol/B2: 2.76483  Sterimol/B3: 5.92984
  Sterimol/B4: 7.09569  Sterimol/L: 19.8923 
 
 Surface and Volume Properties
  Accessible surface: 660.414  Positive charged surface: 403.36  Negative charged surface: 257.054  Volume: 371.125
  Hydrophobic surface: 509.754  Hydrophilic surface: 150.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.