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VITASM-ZINC04589998

 MMsINC code: MMs03953201
Type: Neutral
Formula: C18H20N2O2
SMILES:   Oc1ccc(cc1)/C(=N/N=C(/CC)\c1ccc(O)cc1)/CC
InChI:   InChI=1/C18H20N2O2/c1-3-17(13-5-9-15(21)10-6-13)19-20-18(4-2)14-7-11-16(22)12-8-14/h5-12,21-22H,3-4H2,1-2H3/b19-17+,20-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -3.78486  SlogP: 4.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380745  Sterimol/B1: 1.99889  Sterimol/B2: 2.55239  Sterimol/B3: 3.63243
  Sterimol/B4: 7.83575  Sterimol/L: 17.3658 
 
 Surface and Volume Properties
  Accessible surface: 563.372  Positive charged surface: 339.68  Negative charged surface: 223.692  Volume: 303.625
  Hydrophobic surface: 406.842  Hydrophilic surface: 156.53
 
 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: no related molecules available.