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ENAMINE-ZINC03284936

 MMsINC code: MMs01350027
Type: Neutral
Formula: C16H26N4O5
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)CCC(O)=O)CC(C)C
InChI:   InChI=1/C16H26N4O5/c1-9(2)7-19(11(21)5-6-12(22)23)13-14(17)20(8-10(3)4)16(25)18-15(13)24/h9-10H,5-8,17H2,1-4H3,(H,22,23)(H,18,24,25)

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Potential Energy
Epot(MMFF94)=48.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -1.70649  SlogP: 0.6714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154001  Sterimol/B1: 3.10512  Sterimol/B2: 4.68112  Sterimol/B3: 5.58929
  Sterimol/B4: 6.6477  Sterimol/L: 14.6375 
 
 Surface and Volume Properties
  Accessible surface: 574.765  Positive charged surface: 382.052  Negative charged surface: 192.713  Volume: 329.875
  Hydrophobic surface: 273  Hydrophilic surface: 301.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01350028
ENAMINE-ZINC03284936