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IBS-ZINC02318366

 MMsINC code: MMs01831165
Type: Neutral
Formula: C23H23N3O3
SMILES:   O1CCN(CC1)C(=O)/C(/NC(=O)c1ccccc1)=C/c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H23N3O3/c1-25-16-18(19-9-5-6-10-21(19)25)15-20(23(28)26-11-13-29-14-12-26)24-22(27)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,24,27)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.41225  SlogP: 3.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124986  Sterimol/B1: 3.85459  Sterimol/B2: 4.73555  Sterimol/B3: 5.74363
  Sterimol/B4: 7.57496  Sterimol/L: 15.7129 
 
 Surface and Volume Properties
  Accessible surface: 655.328  Positive charged surface: 422.237  Negative charged surface: 227.588  Volume: 378.75
  Hydrophobic surface: 583.498  Hydrophilic surface: 71.83
 
 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: no related molecules available.