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


PUBCHEM-ZINC01004591

 MMsINC code: MMs02754881
Type: Neutral
Formula: C17H17N3O4
SMILES:   O=C1N(NC(=O)C)C(=O)c2c3c1ccc(N(CCO)C)c3ccc2
InChI:   InChI=1/C17H17N3O4/c1-10(22)18-20-16(23)12-5-3-4-11-14(19(2)8-9-21)7-6-13(15(11)12)17(20)24/h3-7,21H,8-9H2,1-2H3,(H,18,22)

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)=141.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.34 g/mol  logS: -3.82933  SlogP: 0.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098549  Sterimol/B1: 3.64286  Sterimol/B2: 4.13631  Sterimol/B3: 4.71885
  Sterimol/B4: 5.83619  Sterimol/L: 15.1706 
 
 Surface and Volume Properties
  Accessible surface: 542.265  Positive charged surface: 355.037  Negative charged surface: 180.548  Volume: 297.125
  Hydrophobic surface: 374.048  Hydrophilic surface: 168.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.