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PUBCHEM-ZINC00206375

 MMsINC code: MMs02639397
Type: Neutral
Formula: C21H15NO2
SMILES:   O1C(=N\C(=C/c2cc3c(cc2)cccc3)\C1=O)c1cc(ccc1)C
InChI:   InChI=1/C21H15NO2/c1-14-5-4-8-18(11-14)20-22-19(21(23)24-20)13-15-9-10-16-6-2-3-7-17(16)12-15/h2-13H,1H3/b19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.356 g/mol  logS: -7.40881  SlogP: 4.49272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187266  Sterimol/B1: 2.53603  Sterimol/B2: 2.7472  Sterimol/B3: 3.4529
  Sterimol/B4: 6.62176  Sterimol/L: 17.8983 
 
 Surface and Volume Properties
  Accessible surface: 567.173  Positive charged surface: 307.301  Negative charged surface: 250.138  Volume: 306.25
  Hydrophobic surface: 504.654  Hydrophilic surface: 62.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02639398
PUBCHEM-ZINC00206375