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NCID-ZINC05478978

 MMsINC code: MMs02465012
Type: Tautomer
Formula: C22H28N2O2
SMILES:   Oc1ccc(cc1/C(=N/CCCC\N=C(\C)/c1cc(ccc1O)C)/C)C
InChI:   InChI=1/C22H28N2O2/c1-15-7-9-21(25)19(13-15)17(3)23-11-5-6-12-24-18(4)20-14-16(2)8-10-22(20)26/h7-10,13-14,25-26H,5-6,11-12H2,1-4H3/b23-17+,24-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.544 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: 0.0141747  Sterimol/B1: 2.98247  Sterimol/B2: 3.54776  Sterimol/B3: 3.7809
  Sterimol/B4: 5.71647  Sterimol/L: 22.1517 
 
 Surface and Volume Properties
  Accessible surface: 687.989  Positive charged surface: 469.377  Negative charged surface: 218.611  Volume: 372.75
  Hydrophobic surface: 597.569  Hydrophilic surface: 90.42
 
 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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Parent related molecule:


MMs02465011
NCID-ZINC05478978