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ENAMINE-ZINC02654824

 MMsINC code: MMs01278059
Type: Neutral
Formula: C17H19N3O5
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C17H19N3O5/c1-4-10-5-7-11(8-6-10)16(23)25-9-12(21)13-14(18)19(2)17(24)20(3)15(13)22/h5-8H,4,9,18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.355 g/mol  logS: -3.75334  SlogP: 0.66897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0134305  Sterimol/B1: 2.05458  Sterimol/B2: 3.53634  Sterimol/B3: 3.93991
  Sterimol/B4: 5.3919  Sterimol/L: 18.9141 
 
 Surface and Volume Properties
  Accessible surface: 604.026  Positive charged surface: 418.596  Negative charged surface: 185.429  Volume: 312.625
  Hydrophobic surface: 405.026  Hydrophilic surface: 199
 
 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.