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ENAMINE-ZINC05517356

 MMsINC code: MMs01619363
Type: Neutral
Formula: C17H19N3O5
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H19N3O5/c1-9-5-6-11(7-10(9)2)16(23)25-8-12(21)13-14(18)19(3)17(24)20(4)15(13)22/h5-7H,8,18H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.355 g/mol  logS: -3.71204  SlogP: 0.72344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00755287  Sterimol/B1: 2.4257  Sterimol/B2: 2.69823  Sterimol/B3: 3.20584
  Sterimol/B4: 6.16798  Sterimol/L: 17.9997 
 
 Surface and Volume Properties
  Accessible surface: 591.351  Positive charged surface: 401.738  Negative charged surface: 189.614  Volume: 314
  Hydrophobic surface: 418.561  Hydrophilic surface: 172.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.