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ENAMINE-ZINC04564647

 MMsINC code: MMs01548238
Type: Neutral
Formula: C18H22N2O4
SMILES:   O(C(C(=O)N1CCCC1)C)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C18H22N2O4/c1-13(17(22)20-10-6-7-11-20)24-18(23)16(19-14(2)21)12-15-8-4-3-5-9-15/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,19,21)/b16-12-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=115.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.46408  SlogP: 1.7177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422509  Sterimol/B1: 2.33225  Sterimol/B2: 3.06285  Sterimol/B3: 5.29832
  Sterimol/B4: 6.70996  Sterimol/L: 18.0525 
 
 Surface and Volume Properties
  Accessible surface: 596.611  Positive charged surface: 378.547  Negative charged surface: 218.065  Volume: 323.5
  Hydrophobic surface: 491.19  Hydrophilic surface: 105.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.