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PUBCHEM-ZINC03184195

 MMsINC code: MMs03005888
Type: Neutral
Formula: C24H17N3O2
SMILES:   Oc1cc(O)ccc1-c1n(ncc1-c1nc2c(cc1)cccc2)-c1ccccc1
InChI:   InChI=1/C24H17N3O2/c28-18-11-12-19(23(29)14-18)24-20(15-25-27(24)17-7-2-1-3-8-17)22-13-10-16-6-4-5-9-21(16)26-22/h1-15,28-29H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.419 g/mol  logS: -6.19379  SlogP: 5.1657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657196  Sterimol/B1: 3.51102  Sterimol/B2: 4.27547  Sterimol/B3: 5.69938
  Sterimol/B4: 6.29441  Sterimol/L: 16.9124 
 
 Surface and Volume Properties
  Accessible surface: 606.884  Positive charged surface: 340.856  Negative charged surface: 260.279  Volume: 362.75
  Hydrophobic surface: 494.298  Hydrophilic surface: 112.586
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.