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


PUBCHEM-ZINC06655360

 MMsINC code: MMs03835090
Type: Neutral
Formula: C15H28N4O4
SMILES:   OC1C(C(NC(=O)C)C(CC)CC)C(N=C(N)N)CC1C(O)=O
InChI:   InChI=1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11-,12+,13-/m0/s1

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)=89.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.413 g/mol  logS: -1.82892  SlogP: -0.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284967  Sterimol/B1: 1.969  Sterimol/B2: 2.4838  Sterimol/B3: 6.39509
  Sterimol/B4: 7.46714  Sterimol/L: 13.1753 
 
 Surface and Volume Properties
  Accessible surface: 524.967  Positive charged surface: 373.336  Negative charged surface: 151.631  Volume: 311.75
  Hydrophobic surface: 267.293  Hydrophilic surface: 257.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.