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


PUBCHEM-ZINC05546567

 MMsINC code: MMs03303640
Type: Neutral
Formula: C30H25NO
SMILES:   O1c2c(cccc2)C(C(\C=N\c2cc(C)c(cc2)C)=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H25NO/c1-21-17-18-25(19-22(21)2)31-20-27-29(23-11-5-3-6-12-23)26-15-9-10-16-28(26)32-30(27)24-13-7-4-8-14-24/h3-20,29H,1-2H3/b31-20+/t29-/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)=143.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.536 g/mol  logS: -8.82968  SlogP: 7.64154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142802  Sterimol/B1: 3.51993  Sterimol/B2: 4.45859  Sterimol/B3: 5.63189
  Sterimol/B4: 8.15355  Sterimol/L: 16.439 
 
 Surface and Volume Properties
  Accessible surface: 703.941  Positive charged surface: 418.034  Negative charged surface: 285.907  Volume: 428.25
  Hydrophobic surface: 697.08  Hydrophilic surface: 6.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03303641
PUBCHEM-ZINC05546567