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MAYBRIDGE-ZINC01047996

MMsINC code: MMs02157323

Type: Neutral
Formula: C19H22N2O5
SMILES:   o1nc(cc1/C(=N\OC(=O)c1ccc(cc1)C(C)(C)C)/C)C(OCC)=O
InChI:   InChI=1/C19H22N2O5/c1-6-24-18(23)15-11-16(25-21-15)12(2)20-26-17(22)13-7-9-14(10-8-13)19(3,4)5/h7-11H,6H2,1-5H3/b20-12+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=133.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -5.66909  SlogP: 3.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140387  Sterimol/B1: 3.62343  Sterimol/B2: 3.62453  Sterimol/B3: 3.8026
  Sterimol/B4: 5.19103  Sterimol/L: 22.287 
 
 Surface and Volume Properties
  Accessible surface: 666.422  Positive charged surface: 401.999  Negative charged surface: 264.422  Volume: 346.25
  Hydrophobic surface: 457.084  Hydrophilic surface: 209.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.