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NANOSIN-ZINC04470165

 MMsINC code: MMs02207559
Type: Neutral
Formula: C22H19N3O2
SMILES:   Oc1ccc2c(cccc2)c1\C=C/1\N=C(N(N(C\1=O)c1ccccc1)C)C
InChI:   InChI=1/C22H19N3O2/c1-15-23-20(22(27)25(24(15)2)17-9-4-3-5-10-17)14-19-18-11-7-6-8-16(18)12-13-21(19)26/h3-14,26H,1-2H3/b20-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -5.76565  SlogP: 4.1983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610787  Sterimol/B1: 2.18574  Sterimol/B2: 2.42695  Sterimol/B3: 4.51009
  Sterimol/B4: 8.25294  Sterimol/L: 17.0453 
 
 Surface and Volume Properties
  Accessible surface: 601.975  Positive charged surface: 348.659  Negative charged surface: 241.364  Volume: 346
  Hydrophobic surface: 541.368  Hydrophilic surface: 60.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.