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


IBS-ZINC05141851

 MMsINC code: MMs01924142
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O(C(C)C)c1ccc(cc1)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-16(2)30-19-12-10-18(11-13-19)22(27)20-21(17-8-6-5-7-9-17)26(15-14-25(3)4)24(29)23(20)28/h5-13,16,21,27H,14-15H2,1-4H3/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)=122.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.46529  SlogP: 3.5526  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0891975  Sterimol/B1: 3.4348  Sterimol/B2: 5.0312  Sterimol/B3: 5.66192
  Sterimol/B4: 6.38535  Sterimol/L: 19.4049 
 
 Surface and Volume Properties
  Accessible surface: 705.008  Positive charged surface: 473.771  Negative charged surface: 231.237  Volume: 407.5
  Hydrophobic surface: 571.201  Hydrophilic surface: 133.807
 
 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:


MMs01924138
IBS-ZINC05141851