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


PUBCHEM-ZINC06311202

 MMsINC code: MMs03669833
Type: Tautomer
Formula: C21H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCC)/CC(CC1=O)(C)C
InChI:   InChI=1/C21H28N2O4/c1-4-10-22-14-11-21(2,3)12-17(26)19(14)16(25)9-8-13-20-15(24)6-5-7-18(20)27-23-13/h19H,4-12H2,1-3H3/b22-14+/t19-/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)=74.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.34566  SlogP: 3.55154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525929  Sterimol/B1: 2.40374  Sterimol/B2: 3.17265  Sterimol/B3: 4.45744
  Sterimol/B4: 8.28893  Sterimol/L: 17.9562 
 
 Surface and Volume Properties
  Accessible surface: 651.731  Positive charged surface: 427.053  Negative charged surface: 224.678  Volume: 365.75
  Hydrophobic surface: 481.159  Hydrophilic surface: 170.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs03669832
PUBCHEM-ZINC06311202