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ENAMINE-ZINC06653465

 MMsINC code: MMs01693719
Type: Neutral
Formula: C19H24N2O4
SMILES:   O=C1NC(=O)N(C=C1)CC(OCc1c(cc(cc1C)C(C)(C)C)C)=O
InChI:   InChI=1/C19H24N2O4/c1-12-8-14(19(3,4)5)9-13(2)15(12)11-25-17(23)10-21-7-6-16(22)20-18(21)24/h6-9H,10-11H2,1-5H3,(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -5.45055  SlogP: 2.97604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0483876  Sterimol/B1: 2.24423  Sterimol/B2: 2.53903  Sterimol/B3: 4.65272
  Sterimol/B4: 7.2511  Sterimol/L: 18.8875 
 
 Surface and Volume Properties
  Accessible surface: 614.086  Positive charged surface: 374.326  Negative charged surface: 239.76  Volume: 335.625
  Hydrophobic surface: 403.915  Hydrophilic surface: 210.171
 
 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.