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ENAMINE-ZINC03508372

 MMsINC code: MMs01481258
Type: Neutral
Formula: C22H28N2O5
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(C(C)C)C)=O
InChI:   InChI=1/C22H28N2O5/c1-13(2)14(3)23-19(25)12-29-22(28)15-9-10-17-18(11-15)21(27)24(20(17)26)16-7-5-4-6-8-16/h9-11,13-14,16H,4-8,12H2,1-3H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -5.01813  SlogP: 2.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215317  Sterimol/B1: 3.16492  Sterimol/B2: 3.39072  Sterimol/B3: 3.87281
  Sterimol/B4: 5.06175  Sterimol/L: 23.2475 
 
 Surface and Volume Properties
  Accessible surface: 699.632  Positive charged surface: 461.91  Negative charged surface: 237.722  Volume: 387.5
  Hydrophobic surface: 499.382  Hydrophilic surface: 200.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.