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ENAMINE-ZINC03604921

 MMsINC code: MMs01522120
Type: Neutral
Formula: C16H23N3O4
SMILES:   O=C1N(CC(=O)NC(=O)NC2CCCC2)C(=O)C2C1CCCC2
InChI:   InChI=1/C16H23N3O4/c20-13(18-16(23)17-10-5-1-2-6-10)9-19-14(21)11-7-3-4-8-12(11)15(19)22/h10-12H,1-9H2,(H2,17,18,20,23)/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.49218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -2.64607  SlogP: 0.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358235  Sterimol/B1: 2.74381  Sterimol/B2: 3.31897  Sterimol/B3: 3.69314
  Sterimol/B4: 5.21731  Sterimol/L: 18.2793 
 
 Surface and Volume Properties
  Accessible surface: 578.297  Positive charged surface: 415.879  Negative charged surface: 162.419  Volume: 300.875
  Hydrophobic surface: 420.034  Hydrophilic surface: 158.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.