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


IFLAB-ZINC04032925

 MMsINC code: MMs02008063
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(CCCC)c1ccc(cc1)C(=O)NCCC1=Cc2c(NC1=O)c(ccc2C)C
InChI:   InChI=1/C24H28N2O3/c1-4-5-14-29-20-10-8-18(9-11-20)23(27)25-13-12-19-15-21-16(2)6-7-17(3)22(21)26-24(19)28/h6-11,15H,4-5,12-14H2,1-3H3,(H,25,27)(H,26,28)

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)=79.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.77614  SlogP: 4.63794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369377  Sterimol/B1: 2.4514  Sterimol/B2: 4.48603  Sterimol/B3: 4.97452
  Sterimol/B4: 5.89129  Sterimol/L: 23.5606 
 
 Surface and Volume Properties
  Accessible surface: 729.231  Positive charged surface: 469.679  Negative charged surface: 259.553  Volume: 398.125
  Hydrophobic surface: 605.087  Hydrophilic surface: 124.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.