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ENAMINE-ZINC02652468

 MMsINC code: MMs01276349
Type: Neutral
Formula: C18H21N3O5
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H21N3O5/c1-10(2)11-5-7-12(8-6-11)17(24)26-9-13(22)14-15(19)20(3)18(25)21(4)16(14)23/h5-8,10H,9,19H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -4.26856  SlogP: 1.23  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183698  Sterimol/B1: 2.33013  Sterimol/B2: 3.85779  Sterimol/B3: 4.90737
  Sterimol/B4: 5.40139  Sterimol/L: 18.7433 
 
 Surface and Volume Properties
  Accessible surface: 617.131  Positive charged surface: 434.642  Negative charged surface: 182.489  Volume: 332.75
  Hydrophobic surface: 408.091  Hydrophilic surface: 209.04
 
 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.