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ENAMINE-ZINC03358207

MMsINC code: MMs01394207

Type: Neutral
Formula: C19H22N2O5
SMILES:   O(CC(=O)c1cc(n(CCC(OC)=O)c1C)C)c1ccccc1C(=O)N
InChI:   InChI=1/C19H22N2O5/c1-12-10-15(13(2)21(12)9-8-18(23)25-3)16(22)11-26-17-7-5-4-6-14(17)19(20)24/h4-7,10H,8-9,11H2,1-3H3,(H2,20,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -3.04073  SlogP: 2.29504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0228328  Sterimol/B1: 2.29968  Sterimol/B2: 2.87384  Sterimol/B3: 3.98831
  Sterimol/B4: 7.96171  Sterimol/L: 19.6759 
 
 Surface and Volume Properties
  Accessible surface: 635.274  Positive charged surface: 416.079  Negative charged surface: 219.195  Volume: 342.75
  Hydrophobic surface: 464.326  Hydrophilic surface: 170.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.