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


PUBCHEM-ZINC01620237

 MMsINC code: MMs02816452
Type: Neutral
Formula: C30H23N3O4
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1c1c3c(n(c1c1[nH]c4c(c12)cccc4)COCCO
)cccc3
InChI:   InChI=1/C30H23N3O4/c34-14-15-37-17-33-22-13-7-5-11-20(22)24-26-25(23-19-10-4-6-12-21(19)31-27(23)28(24)33)29(35)32(30(26)36)16-18-8-2-1-3-9-18/h1-13,31,34H,14-17H2

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)=95.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.531 g/mol  logS: -7.5154  SlogP: 5.7244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607612  Sterimol/B1: 2.32311  Sterimol/B2: 5.40227  Sterimol/B3: 6.76926
  Sterimol/B4: 8.78996  Sterimol/L: 18.4244 
 
 Surface and Volume Properties
  Accessible surface: 764.618  Positive charged surface: 440.87  Negative charged surface: 299.799  Volume: 457
  Hydrophobic surface: 648.753  Hydrophilic surface: 115.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.