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


CHEMDIV-ZINC06493395

 MMsINC code: MMs00998816
Type: Neutral
Formula: C20H27N3O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1n(cnc1)COCc1ccccc1)C(OC)=O
InChI:   InChI=1/C20H27N3O5/c1-20(2,3)28-19(25)22-17(18(24)26-4)10-16-11-21-13-23(16)14-27-12-15-8-6-5-7-9-15/h5-9,11,13,17H,10,12,14H2,1-4H3,(H,22,25)/t17-/m1/s1

Download   format file 
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)=75.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -3.32629  SlogP: 3.19897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117494  Sterimol/B1: 3.45329  Sterimol/B2: 3.4637  Sterimol/B3: 5.56252
  Sterimol/B4: 8.72831  Sterimol/L: 17.4176 
 
 Surface and Volume Properties
  Accessible surface: 707.409  Positive charged surface: 501.983  Negative charged surface: 205.426  Volume: 380.5
  Hydrophobic surface: 565.952  Hydrophilic surface: 141.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.