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CHEMBLOCK-ZINC00106610

 MMsINC code: MMs00498467
Type: Tautomer
Formula: C20H24N2O2
SMILES:   OC=1CCC\C(=N/CCc2c3c([nH]c2C)cccc3)\C=1C(=O)CC
InChI:   InChI=1/C20H24N2O2/c1-3-18(23)20-17(9-6-10-19(20)24)21-12-11-14-13(2)22-16-8-5-4-7-15(14)16/h4-5,7-8,22,24H,3,6,9-12H2,1-2H3/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.29374  SlogP: 4.43489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354818  Sterimol/B1: 2.21278  Sterimol/B2: 2.93929  Sterimol/B3: 3.55117
  Sterimol/B4: 9.2701  Sterimol/L: 16.3205 
 
 Surface and Volume Properties
  Accessible surface: 595.22  Positive charged surface: 400.519  Negative charged surface: 189.849  Volume: 329.625
  Hydrophobic surface: 472.933  Hydrophilic surface: 122.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00498464
CHEMBLOCK-ZINC00106610