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


PUBCHEM-ZINC04574125

 MMsINC code: MMs03136474
Type: Neutral
Formula: C19H24N4O5
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)NCC(OCC)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C19H24N4O5/c1-3-27-16(24)12-20-19(25)23-11-5-4-6-15(23)18-21-17(22-28-18)13-7-9-14(26-2)10-8-13/h7-10,15H,3-6,11-12H2,1-2H3,(H,20,25)/t15-/m1/s1

Download   format file 
Drug Similarity  |  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)=90.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -4.605  SlogP: 2.6404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543749  Sterimol/B1: 2.10314  Sterimol/B2: 3.60549  Sterimol/B3: 3.88947
  Sterimol/B4: 11.9793  Sterimol/L: 19.1528 
 
 Surface and Volume Properties
  Accessible surface: 685.063  Positive charged surface: 495.773  Negative charged surface: 189.29  Volume: 363.875
  Hydrophobic surface: 543.857  Hydrophilic surface: 141.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.