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


PUBCHEM-ZINC06179507

 MMsINC code: MMs03584349
Type: Neutral
Formula: C27H26N5OPS
SMILES:   S=P(Oc1ccc(cc1)\C=N/n1cnnc1)(\C=C\1/N(c2c(cccc2)C/1(C)C)C)c1
ccccc1
InChI:   InChI=1/C27H26N5OPS/c1-27(2)24-11-7-8-12-25(24)31(3)26(27)18-34(35,23-9-5-4-6-10-23)33-22-15-13-21(14-16-22)17-30-32-19-28-29-20-32/h4-20H,1-3H3/b26-18-,30-17-/t34-/m1/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)=267.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.579 g/mol  logS: -7.28297  SlogP: 5.5281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753682  Sterimol/B1: 2.77259  Sterimol/B2: 5.08472  Sterimol/B3: 6.30201
  Sterimol/B4: 7.44137  Sterimol/L: 17.0112 
 
 Surface and Volume Properties
  Accessible surface: 733.597  Positive charged surface: 436.892  Negative charged surface: 296.705  Volume: 469.125
  Hydrophobic surface: 574.038  Hydrophilic surface: 159.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.