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


PUBCHEM-ZINC05488552

 MMsINC code: MMs03283959
Type: Tautomer
Formula: C24H28N2O3
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCCN(CC)CC)C1=O)c1ccccc1
InChI:   InChI=1/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,21,27H,3-4,11,16-17H2,1-2H3/b22-20+/t21-/m1/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)=101.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.61668  SlogP: 3.9357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756226  Sterimol/B1: 2.51792  Sterimol/B2: 3.38749  Sterimol/B3: 4.55906
  Sterimol/B4: 8.31285  Sterimol/L: 18.0169 
 
 Surface and Volume Properties
  Accessible surface: 663.275  Positive charged surface: 439.054  Negative charged surface: 224.221  Volume: 396.25
  Hydrophobic surface: 529.223  Hydrophilic surface: 134.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs03283956
PUBCHEM-ZINC05488552