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IBS-ZINC02296058

 MMsINC code: MMs01826332
Type: Neutral
Formula: C23H18N2O3
SMILES:   OC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C23H18N2O3/c1-25-20-10-6-5-9-17(20)18-13-15(11-12-21(18)25)14-19(23(27)28)24-22(26)16-7-3-2-4-8-16/h2-14H,1H3,(H,24,26)(H,27,28)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -5.89671  SlogP: 4.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335167  Sterimol/B1: 2.55214  Sterimol/B2: 2.77479  Sterimol/B3: 4.07497
  Sterimol/B4: 9.93283  Sterimol/L: 16.5322 
 
 Surface and Volume Properties
  Accessible surface: 617.08  Positive charged surface: 336.945  Negative charged surface: 269.207  Volume: 352.625
  Hydrophobic surface: 496.935  Hydrophilic surface: 120.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01826333
IBS-ZINC02296058