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IBS-ZINC05462262

 MMsINC code: MMs01950893
Type: Neutral
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)=119.059 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: 0.0645576  Sterimol/B1: 3.54978  Sterimol/B2: 3.80224  Sterimol/B3: 4.26193
  Sterimol/B4: 10.8477  Sterimol/L: 16.1297 
 
 Surface and Volume Properties
  Accessible surface: 658.788  Positive charged surface: 429.997  Negative charged surface: 228.791  Volume: 361.375
  Hydrophobic surface: 555.125  Hydrophilic surface: 103.663
 
 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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Ions/Tautomers related molecules


MMs01950894
IBS-ZINC05462262