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


PUBCHEM-ZINC06523441

 MMsINC code: MMs03781561
Type: Neutral
Formula: C16H24N4O5
SMILES:   O1C(CCC1N1C=C(C)C(=O)NC1=O)COC(=O)CN1CCNCC1
InChI:   InChI=1/C16H24N4O5/c1-11-8-20(16(23)18-15(11)22)13-3-2-12(25-13)10-24-14(21)9-19-6-4-17-5-7-19/h8,12-13,17H,2-7,9-10H2,1H3,(H,18,22,23)/t12-,13-/m0/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)=62.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.391 g/mol  logS: -1.1216  SlogP: -0.6045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0369709  Sterimol/B1: 2.11687  Sterimol/B2: 2.65495  Sterimol/B3: 4.07374
  Sterimol/B4: 8.52308  Sterimol/L: 17.7497 
 
 Surface and Volume Properties
  Accessible surface: 614.995  Positive charged surface: 470.819  Negative charged surface: 144.176  Volume: 324.875
  Hydrophobic surface: 429.93  Hydrophilic surface: 185.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03781562
PUBCHEM-ZINC06523441