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PUBCHEM-ZINC02047587

 MMsINC code: MMs02865468
Type: Neutral
Formula: C22H19N3O2
SMILES:   O(C)c1cc(-c2ccccc2)c(O)c(c1)-c1[nH]c2c(c1)cc(cc2)C(N)=N
InChI:   InChI=1/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -6.63765  SlogP: 4.50017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364282  Sterimol/B1: 2.55895  Sterimol/B2: 3.07583  Sterimol/B3: 3.62429
  Sterimol/B4: 9.22789  Sterimol/L: 18.3168 
 
 Surface and Volume Properties
  Accessible surface: 630.284  Positive charged surface: 378.925  Negative charged surface: 240.954  Volume: 346.25
  Hydrophobic surface: 459.976  Hydrophilic surface: 170.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02865469
PUBCHEM-ZINC02047587