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PUBCHEM-ZINC05682072

 MMsINC code: MMs03346137
Type: Neutral
Formula: C23H17N3O
SMILES:   OC1(C=C(n2nnc3c2cccc3)C=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H17N3O/c27-23(18-11-5-2-6-12-18)16-19(15-20(23)17-9-3-1-4-10-17)26-22-14-8-7-13-21(22)24-25-26/h1-16,27H/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.409 g/mol  logS: -5.61955  SlogP: 4.5687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150067  Sterimol/B1: 2.29356  Sterimol/B2: 4.27605  Sterimol/B3: 4.38574
  Sterimol/B4: 8.64682  Sterimol/L: 14.9735 
 
 Surface and Volume Properties
  Accessible surface: 600.268  Positive charged surface: 301.082  Negative charged surface: 299.186  Volume: 344.75
  Hydrophobic surface: 508.705  Hydrophilic surface: 91.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.