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ENAMINE-ZINC05977194

 MMsINC code: MMs01649308
Type: Neutral
Formula: C22H33N3O3
SMILES:   O=C(N)C1CCN(CC1)C(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C(C)C
InChI:   InChI=1/C22H33N3O3/c1-14(2)18(21(28)25-12-10-15(11-13-25)19(23)26)24-20(27)16-6-8-17(9-7-16)22(3,4)5/h6-9,14-15,18H,10-13H2,1-5H3,(H2,23,26)(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.93534  SlogP: 2.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494425  Sterimol/B1: 2.5859  Sterimol/B2: 3.14197  Sterimol/B3: 4.83847
  Sterimol/B4: 6.21454  Sterimol/L: 20.2771 
 
 Surface and Volume Properties
  Accessible surface: 664.087  Positive charged surface: 450.186  Negative charged surface: 213.901  Volume: 390.5
  Hydrophobic surface: 432.789  Hydrophilic surface: 231.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.