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


PUBCHEM-ZINC04544920

 MMsINC code: MMs03131766
Type: Neutral
Formula: C17H25N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)CN)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C17H25N3O4/c1-11(2)8-13(19-15(21)10-18)16(22)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/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)=96.0432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.404 g/mol  logS: -3.01167  SlogP: 0.28807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232052  Sterimol/B1: 2.16444  Sterimol/B2: 5.46203  Sterimol/B3: 5.62809
  Sterimol/B4: 6.64648  Sterimol/L: 13.9765 
 
 Surface and Volume Properties
  Accessible surface: 603.785  Positive charged surface: 402.355  Negative charged surface: 201.43  Volume: 325.25
  Hydrophobic surface: 365.574  Hydrophilic surface: 238.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.