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PUBCHEM-ZINC04946838

 MMsINC code: MMs03185460
Type: Neutral
Formula: C22H28N2O2
SMILES:   Oc1ccccc1/C(=N\CCCCCC\N=C(/C)\c1ccccc1O)/C
InChI:   InChI=1/C22H28N2O2/c1-17(19-11-5-7-13-21(19)25)23-15-9-3-4-10-16-24-18(2)20-12-6-8-14-22(20)26/h5-8,11-14,25-26H,3-4,9-10,15-16H2,1-2H3/b23-17-,24-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.07648  SlogP: 4.9764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860489  Sterimol/B1: 2.4336  Sterimol/B2: 3.4791  Sterimol/B3: 5.60994
  Sterimol/B4: 6.29848  Sterimol/L: 18.0346 
 
 Surface and Volume Properties
  Accessible surface: 674.637  Positive charged surface: 444.889  Negative charged surface: 229.747  Volume: 373.25
  Hydrophobic surface: 570.299  Hydrophilic surface: 104.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03185461
PUBCHEM-ZINC04946838