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


CHEMBLOCK-ZINC04753448

 MMsINC code: MMs00577150
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(C(=O)CC1N1CCC(CC1)CNC(=O)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H25N3O5/c1-13(24)21-12-14-7-9-22(10-8-14)17-11-18(25)23(19(17)26)16-5-3-15(4-6-16)20(27)28-2/h3-6,14,17H,7-12H2,1-2H3,(H,21,24)/t17-/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)=81.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -2.98731  SlogP: 0.9532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334929  Sterimol/B1: 2.73335  Sterimol/B2: 4.10843  Sterimol/B3: 4.66612
  Sterimol/B4: 6.05617  Sterimol/L: 21.7135 
 
 Surface and Volume Properties
  Accessible surface: 675.652  Positive charged surface: 465.64  Negative charged surface: 210.012  Volume: 365.5
  Hydrophobic surface: 517.567  Hydrophilic surface: 158.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00577151
CHEMBLOCK-ZINC04753448