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IBS-ZINC05462262

 MMsINC code: MMs01950894
Type: Tautomer
Formula: C22H24N2O3
SMILES:   O(C)c1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/NCCC(C)C)ccc1
InChI:   InChI=1/C22H24N2O3/c1-15(2)11-12-23-14-20-18-9-4-5-10-19(18)21(25)24(22(20)26)16-7-6-8-17(13-16)27-3/h4-10,13-15,23H,11-12H2,1-3H3/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.41749  SlogP: 3.8588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416423  Sterimol/B1: 3.71957  Sterimol/B2: 4.16558  Sterimol/B3: 4.32049
  Sterimol/B4: 7.49732  Sterimol/L: 19.4827 
 
 Surface and Volume Properties
  Accessible surface: 654.447  Positive charged surface: 421.375  Negative charged surface: 233.071  Volume: 361.5
  Hydrophobic surface: 539.136  Hydrophilic surface: 115.311
 
 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:


MMs01950893
IBS-ZINC05462262