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


ENAMINE-ZINC03515232

 MMsINC code: MMs01485691
Type: Neutral
Formula: C21H24N2O5
SMILES:   o1cccc1C(=O)Nc1cc(ccc1C)C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C21H24N2O5/c1-13-9-10-15(12-17(13)23-20(25)18-8-5-11-27-18)21(26)28-14(2)19(24)22-16-6-3-4-7-16/h5,8-12,14,16H,3-4,6-7H2,1-2H3,(H,22,24)(H,23,25)/t14-/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)=83.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -5.10434  SlogP: 3.44442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436505  Sterimol/B1: 2.34884  Sterimol/B2: 3.2931  Sterimol/B3: 5.08381
  Sterimol/B4: 8.72788  Sterimol/L: 21.2123 
 
 Surface and Volume Properties
  Accessible surface: 694.239  Positive charged surface: 424.877  Negative charged surface: 269.362  Volume: 369.5
  Hydrophobic surface: 566.784  Hydrophilic surface: 127.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.