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


PUBCHEM-ZINC04760645

 MMsINC code: MMs03167114
Type: Ionized
Formula: C16H21N4O4+
SMILES:   O=C1N(CC(=O)NC1)C(=O)C(NC(=O)C([NH3+])Cc1ccccc1)C
InChI:   InChI=1/C16H20N4O4/c1-10(16(24)20-9-13(21)18-8-14(20)22)19-15(23)12(17)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,17H2,1H3,(H,18,21)(H,19,23)/p+1/t10-,12-/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)=88.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -2.36196  SlogP: -2.17073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786819  Sterimol/B1: 2.38947  Sterimol/B2: 2.93109  Sterimol/B3: 5.67972
  Sterimol/B4: 6.30373  Sterimol/L: 17.3095 
 
 Surface and Volume Properties
  Accessible surface: 591.404  Positive charged surface: 374.822  Negative charged surface: 216.582  Volume: 315
  Hydrophobic surface: 326.142  Hydrophilic surface: 265.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03167113
PUBCHEM-ZINC04760645