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ENAMINE-ZINC03327195

MMsINC code: MMs01374113

Type: Neutral
Formula: C16H19N3O3
SMILES:   O=C1N(c2c(NC1=O)cc(cc2)C(=O)NC1CCCC1)CC
InChI:   InChI=1/C16H19N3O3/c1-2-19-13-8-7-10(9-12(13)18-15(21)16(19)22)14(20)17-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,20)(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.26117  SlogP: 1.664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477472  Sterimol/B1: 2.52646  Sterimol/B2: 2.61428  Sterimol/B3: 4.31825
  Sterimol/B4: 7.07189  Sterimol/L: 15.9656 
 
 Surface and Volume Properties
  Accessible surface: 540.279  Positive charged surface: 349.89  Negative charged surface: 190.389  Volume: 284.5
  Hydrophobic surface: 372.346  Hydrophilic surface: 167.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.