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


PUBCHEM-ZINC06308583

 MMsINC code: MMs03669276
Type: Tautomer
Formula: C23H30N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CC=C)/CC(CC1=O)(C)C
InChI:   InChI=1/C23H30N2O4/c1-6-9-24-15-10-22(2,3)11-17(27)20(15)16(26)8-7-14-21-18(28)12-23(4,5)13-19(21)29-25-14/h6,20H,1,7-13H2,2-5H3/b24-15+/t20-/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)=94.0547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.34335  SlogP: 3.96364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579016  Sterimol/B1: 3.74479  Sterimol/B2: 3.82014  Sterimol/B3: 4.51958
  Sterimol/B4: 6.89161  Sterimol/L: 17.4706 
 
 Surface and Volume Properties
  Accessible surface: 692.459  Positive charged surface: 425.753  Negative charged surface: 266.706  Volume: 393.875
  Hydrophobic surface: 456.783  Hydrophilic surface: 235.676
 
 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:


MMs03669275
PUBCHEM-ZINC06308583