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ENAMINE-ZINC04564789

 MMsINC code: MMs01548349
Type: Neutral
Formula: C18H22N2O4
SMILES:   O(CC(=O)N1CCCCC1)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C18H22N2O4/c1-14(21)19-16(12-15-8-4-2-5-9-15)18(23)24-13-17(22)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,19,21)/b16-12-

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Potential Energy
Epot(MMFF94)=95.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.33864  SlogP: 1.7193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262443  Sterimol/B1: 2.10959  Sterimol/B2: 3.16798  Sterimol/B3: 3.49199
  Sterimol/B4: 7.51217  Sterimol/L: 18.4495 
 
 Surface and Volume Properties
  Accessible surface: 597.023  Positive charged surface: 388.72  Negative charged surface: 208.303  Volume: 321.75
  Hydrophobic surface: 494.542  Hydrophilic surface: 102.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.