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


CHEMSTAR-ZINC03144307

 MMsINC code: MMs01083990
Type: Ionized
Formula: C28H28N4O4+2
SMILES:   O(C(=O)c1cc(ccc1)C(Oc1cc2c([nH]cc2CC[NH3+])cc1)=O)c1cc2c([nH
]cc2CC[NH3+])cc1
InChI:   InChI=1/C28H26N4O4/c29-10-8-19-15-31-25-6-4-21(13-23(19)25)35-27(33)17-2-1-3-18(12-17)28(34)36-22-5-7-26-24(14-22)20(9-11-30)16-32-26/h1-7,12-16,31-32H,8-11,29-30H2/p+2

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)=102.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.556 g/mol  logS: -5.5968  SlogP: 2.65634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603693  Sterimol/B1: 2.57275  Sterimol/B2: 5.74643  Sterimol/B3: 5.77918
  Sterimol/B4: 7.68983  Sterimol/L: 21.8508 
 
 Surface and Volume Properties
  Accessible surface: 852.062  Positive charged surface: 583.311  Negative charged surface: 259.162  Volume: 467.75
  Hydrophobic surface: 532.387  Hydrophilic surface: 319.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01083989
CHEMSTAR-ZINC03144307