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ANALYTICONDISCOVERY-ZINC03839688

 MMsINC code: MMs00026723
Type: Neutral
Formula: C16H28N4O5
SMILES:   OC1C(NC(=O)C(NC)C(C)C)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C16H28N4O5/c1-7(2)12(18-4)16(25)20-10-5-9(6-11(21)13(10)22)15(24)19-8(3)14(17)23/h5,7-8,10-13,18,21-22H,6H2,1-4H3,(H2,17,23)(H,19,24)(H,20,25)/t8-,10-,11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.5258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.423 g/mol  logS: -1.18023  SlogP: -2.2429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853118  Sterimol/B1: 2.23336  Sterimol/B2: 2.77518  Sterimol/B3: 5.46284
  Sterimol/B4: 8.14949  Sterimol/L: 17.6172 
 
 Surface and Volume Properties
  Accessible surface: 633.182  Positive charged surface: 454.558  Negative charged surface: 178.624  Volume: 341.375
  Hydrophobic surface: 314.252  Hydrophilic surface: 318.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.