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NCID-ZINC05478979

 MMsINC code: MMs02465013
Type: Neutral
Formula: C20H24N2O2
SMILES:   Oc1ccc(cc1/C(=N\CC\N=C(/C)\c1cc(ccc1O)C)/C)C
InChI:   InChI=1/C20H24N2O2/c1-13-5-7-19(23)17(11-13)15(3)21-9-10-22-16(4)18-12-14(2)6-8-20(18)24/h5-8,11-12,23-24H,9-10H2,1-4H3/b21-15-,22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -4.21724  SlogP: 4.03284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306926  Sterimol/B1: 3.98141  Sterimol/B2: 4.4102  Sterimol/B3: 4.88602
  Sterimol/B4: 6.98969  Sterimol/L: 14.2959 
 
 Surface and Volume Properties
  Accessible surface: 578.915  Positive charged surface: 387.643  Negative charged surface: 191.272  Volume: 337.875
  Hydrophobic surface: 513.761  Hydrophilic surface: 65.154
 
 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


MMs02465014
NCID-ZINC05478979