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


CHEMBRIDGE-ZINC04724377

 MMsINC code: MMs00779993
Type: Neutral
Formula: C21H23N3O4
SMILES:   O1CCN(CC1)C(=O)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H23N3O4/c1-15(21(27)24-11-13-28-14-12-24)22-20(26)17-9-5-6-10-18(17)23-19(25)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,26)(H,23,25)/t15-/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)=122.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.18627  SlogP: 1.916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858046  Sterimol/B1: 1.969  Sterimol/B2: 6.38447  Sterimol/B3: 6.42723
  Sterimol/B4: 6.91372  Sterimol/L: 16.5053 
 
 Surface and Volume Properties
  Accessible surface: 653.423  Positive charged surface: 420.66  Negative charged surface: 232.763  Volume: 364.375
  Hydrophobic surface: 541.064  Hydrophilic surface: 112.359
 
 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.