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OAKWOOD-ZINC02599595

 MMsINC code: MMs02547314
Type: Neutral
Formula: C23H18N2O2
SMILES:   OC(=O)\C=C\c1n2c(nc1-c1ccc(cc1)-c1ccccc1)C=C(C=C2)C
InChI:   InChI=1/C23H18N2O2/c1-16-13-14-25-20(11-12-22(26)27)23(24-21(25)15-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -6.39582  SlogP: 5.2025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303837  Sterimol/B1: 2.53356  Sterimol/B2: 2.82033  Sterimol/B3: 3.55446
  Sterimol/B4: 8.17395  Sterimol/L: 19.1607 
 
 Surface and Volume Properties
  Accessible surface: 621.232  Positive charged surface: 322.359  Negative charged surface: 287.963  Volume: 347.5
  Hydrophobic surface: 513.297  Hydrophilic surface: 107.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02547315
OAKWOOD-ZINC02599595