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AURORAFEINCHEMIE-ZINC02273532

 MMsINC code: MMs00452287
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(NC(C)c1ccccc1)/C(=C(\O)/NC(C)c1ccccc1)/CCC
InChI:   InChI=1/C22H28N2O2/c1-4-11-20(21(25)23-16(2)18-12-7-5-8-13-18)22(26)24-17(3)19-14-9-6-10-15-19/h5-10,12-17,23,25H,4,11H2,1-3H3,(H,24,26)/b21-20+/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -5.00352  SlogP: 4.9753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186601  Sterimol/B1: 3.26956  Sterimol/B2: 5.21143  Sterimol/B3: 5.3585
  Sterimol/B4: 7.36354  Sterimol/L: 14.9718 
 
 Surface and Volume Properties
  Accessible surface: 648.143  Positive charged surface: 404.909  Negative charged surface: 243.234  Volume: 373.875
  Hydrophobic surface: 535.322  Hydrophilic surface: 112.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00452289
AURORAFEINCHEMIE-ZINC02273532


MMs00452288
AURORAFEINCHEMIE-ZINC02273532