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PUBCHEM-ZINC01208412

 MMsINC code: MMs02788168
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)CCC)ccc1O)cc(cc2C)C
InChI:   InChI=1/C19H20N2O3/c1-4-5-17(23)20-13-6-7-16(22)14(10-13)19-21-15-9-11(2)8-12(3)18(15)24-19/h6-10,22H,4-5H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.89943  SlogP: 4.55584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149385  Sterimol/B1: 2.84966  Sterimol/B2: 2.93957  Sterimol/B3: 3.05168
  Sterimol/B4: 9.09209  Sterimol/L: 16.8692 
 
 Surface and Volume Properties
  Accessible surface: 611.335  Positive charged surface: 406.214  Negative charged surface: 205.121  Volume: 319.625
  Hydrophobic surface: 473.788  Hydrophilic surface: 137.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.