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


PUBCHEM-ZINC04878448

 MMsINC code: MMs03181219
Type: Neutral
Formula: C18H21N3O6
SMILES:   O=C1NC(=O)N=C2N(c3cc(C)c(cc3C=C12)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C18H21N3O6/c1-8-3-10-5-11-16(19-18(27)20-17(11)26)21(12(10)4-9(8)2)6-13(23)15(25)14(24)7-22/h3-5,13-15,22-25H,6-7H2,1-2H3,(H,20,26,27)/t13-,14+,15-/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)=84.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.381 g/mol  logS: -3.11592  SlogP: -0.76986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594086  Sterimol/B1: 2.72781  Sterimol/B2: 3.06101  Sterimol/B3: 3.75965
  Sterimol/B4: 9.8568  Sterimol/L: 15.0956 
 
 Surface and Volume Properties
  Accessible surface: 584.971  Positive charged surface: 365.664  Negative charged surface: 219.307  Volume: 334
  Hydrophobic surface: 307.719  Hydrophilic surface: 277.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.