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ENAMINE-ZINC02649912

 MMsINC code: MMs01274667
Type: Neutral
Formula: C15H24N4O6
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)CCC(O)=O)CCOC
InChI:   InChI=1/C15H24N4O6/c1-9(2)8-19-13(16)12(14(23)17-15(19)24)18(6-7-25-3)10(20)4-5-11(21)22/h9H,4-8,16H2,1-3H3,(H,21,22)(H,17,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.379 g/mol  logS: -1.11838  SlogP: -0.3382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111818  Sterimol/B1: 3.29317  Sterimol/B2: 4.51202  Sterimol/B3: 4.53798
  Sterimol/B4: 6.073  Sterimol/L: 15.6337 
 
 Surface and Volume Properties
  Accessible surface: 587.554  Positive charged surface: 428.21  Negative charged surface: 159.345  Volume: 325.25
  Hydrophobic surface: 314.847  Hydrophilic surface: 272.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01274668
ENAMINE-ZINC02649912