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ASINEX-ZINC04265032

 MMsINC code: MMs00322181
Type: Neutral
Formula: C18H24N2O3
SMILES:   o1nc(-c2ccccc2)c(C(=O)NCCCOCCCC)c1C
InChI:   InChI=1/C18H24N2O3/c1-3-4-12-22-13-8-11-19-18(21)16-14(2)23-20-17(16)15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -4.27454  SlogP: 3.58662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314101  Sterimol/B1: 2.21696  Sterimol/B2: 4.58855  Sterimol/B3: 5.76601
  Sterimol/B4: 6.78259  Sterimol/L: 18.9329 
 
 Surface and Volume Properties
  Accessible surface: 634.625  Positive charged surface: 414.698  Negative charged surface: 219.927  Volume: 324.625
  Hydrophobic surface: 541.772  Hydrophilic surface: 92.853
 
 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.