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ENAMINE-ZINC03311101

 MMsINC code: MMs01363971
Type: Tautomer
Formula: C24H20N2O3
SMILES:   O(C)c1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/Nc2cc(ccc2)C)ccc1
InChI:   InChI=1/C24H20N2O3/c1-16-7-5-8-17(13-16)25-15-22-20-11-3-4-12-21(20)23(27)26(24(22)28)18-9-6-10-19(14-18)29-2/h3-15,25H,1-2H3/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -6.15585  SlogP: 4.64362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476119  Sterimol/B1: 2.89983  Sterimol/B2: 4.63587  Sterimol/B3: 4.97965
  Sterimol/B4: 7.59683  Sterimol/L: 19.3693 
 
 Surface and Volume Properties
  Accessible surface: 647.975  Positive charged surface: 379.062  Negative charged surface: 268.913  Volume: 371.25
  Hydrophobic surface: 573.717  Hydrophilic surface: 74.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01363970
ENAMINE-ZINC03311101