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


PUBCHEM-ZINC04019626

 MMsINC code: MMs03087545
Type: Tautomer
Formula: C28H27N3O4
SMILES:   o1c2c(cc1C(=O)C1C(N(CCCn3ccnc3)C(=O)C1=O)c1ccc(cc1)C(C)C)ccc
c2
InChI:   InChI=1/C28H27N3O4/c1-18(2)19-8-10-20(11-9-19)25-24(26(32)23-16-21-6-3-4-7-22(21)35-23)27(33)28(34)31(25)14-5-13-30-15-12-29-17-30/h3-4,6-12,15-18,24-25H,5,13-14H2,1-2H3/t24-,25-/m0/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)=81.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.541 g/mol  logS: -7.35789  SlogP: 5.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152626  Sterimol/B1: 2.31284  Sterimol/B2: 3.7306  Sterimol/B3: 6.57093
  Sterimol/B4: 10.2849  Sterimol/L: 19.1785 
 
 Surface and Volume Properties
  Accessible surface: 752.319  Positive charged surface: 486.491  Negative charged surface: 262.492  Volume: 452
  Hydrophobic surface: 574.811  Hydrophilic surface: 177.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03087544
PUBCHEM-ZINC04019626