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


PUBCHEM-ZINC05798908

 MMsINC code: MMs03390733
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1CC(O)C(O)C(O)C1Nc1cc(C)c(cc1N=Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C21H27N3O4/c1-11-5-6-15(7-12(11)2)23-24-17-9-14(4)13(3)8-16(17)22-21-20(27)19(26)18(25)10-28-21/h5-9,18-22,25-27H,10H2,1-4H3/b24-23+/t18-,19-,20-,21+/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)=159.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -4.53441  SlogP: 3.18658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350058  Sterimol/B1: 3.14063  Sterimol/B2: 3.45574  Sterimol/B3: 3.61255
  Sterimol/B4: 9.83545  Sterimol/L: 16.6821 
 
 Surface and Volume Properties
  Accessible surface: 675.048  Positive charged surface: 445.942  Negative charged surface: 229.106  Volume: 371
  Hydrophobic surface: 548.737  Hydrophilic surface: 126.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.