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IBS-ZINC05352956

 MMsINC code: MMs01944105
Type: Neutral
Formula: C20H20N2O3
SMILES:   O1c2c(C3=C(CCCC3)C1=O)ccc(O)c2CNCc1cccnc1
InChI:   InChI=1/C20H20N2O3/c23-18-8-7-15-14-5-1-2-6-16(14)20(24)25-19(15)17(18)12-22-11-13-4-3-9-21-10-13/h3-4,7-10,22-23H,1-2,5-6,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.93506  SlogP: 3.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767793  Sterimol/B1: 2.55797  Sterimol/B2: 2.92209  Sterimol/B3: 4.51733
  Sterimol/B4: 8.06219  Sterimol/L: 16.3392 
 
 Surface and Volume Properties
  Accessible surface: 589.558  Positive charged surface: 418.108  Negative charged surface: 171.451  Volume: 321.75
  Hydrophobic surface: 457.869  Hydrophilic surface: 131.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01944106
IBS-ZINC05352956