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PUBCHEM-ZINC05501153

 MMsINC code: MMs03288666
Type: Neutral
Formula: C22H28N2O2
SMILES:   Oc1ccc(cc1/C(=N\CC\N=C(/CC)\c1cc(ccc1O)C)/CC)C
InChI:   InChI=1/C22H28N2O2/c1-5-19(17-13-15(3)7-9-21(17)25)23-11-12-24-20(6-2)18-14-16(4)8-10-22(18)26/h7-10,13-14,25-26H,5-6,11-12H2,1-4H3/b23-19-,24-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.62078  SlogP: 4.81304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.448637  Sterimol/B1: 3.18224  Sterimol/B2: 3.73521  Sterimol/B3: 6.66593
  Sterimol/B4: 8.40282  Sterimol/L: 12.0989 
 
 Surface and Volume Properties
  Accessible surface: 601.5  Positive charged surface: 403.592  Negative charged surface: 197.908  Volume: 373.625
  Hydrophobic surface: 490.739  Hydrophilic surface: 110.761
 
 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


MMs03288667
PUBCHEM-ZINC05501153