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


CHEMBRIDGE-ZINC04813195

 MMsINC code: MMs00789976
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O(CC)c1ccc(cc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-4-30-19-13-11-17(12-14-19)21-20(22(27)18-9-6-5-7-10-18)23(28)24(29)26(21)16-8-15-25(2)3/h5-7,9-14,21,28H,4,8,15-16H2,1-3H3/t21-/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)=87.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.33985  SlogP: 3.7108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21688  Sterimol/B1: 2.19722  Sterimol/B2: 3.12624  Sterimol/B3: 6.91571
  Sterimol/B4: 12.0932  Sterimol/L: 16.644 
 
 Surface and Volume Properties
  Accessible surface: 729.332  Positive charged surface: 498.047  Negative charged surface: 231.285  Volume: 408.625
  Hydrophobic surface: 590.432  Hydrophilic surface: 138.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00789975
CHEMBRIDGE-ZINC04813195