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NIH-ZINC00447798

 MMsINC code: MMs02521635
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c2cc(C)c(cc2nc1-c1ccc(NC(=O)CCC)cc1O)C
InChI:   InChI=1/C19H20N2O3/c1-4-5-18(23)20-13-6-7-14(16(22)10-13)19-21-15-8-11(2)12(3)9-17(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)=80.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -6.21288  SlogP: 4.55584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109058  Sterimol/B1: 2.74048  Sterimol/B2: 3.03435  Sterimol/B3: 3.5043
  Sterimol/B4: 5.22172  Sterimol/L: 20.1366 
 
 Surface and Volume Properties
  Accessible surface: 605.975  Positive charged surface: 401.755  Negative charged surface: 204.219  Volume: 315.5
  Hydrophobic surface: 464.652  Hydrophilic surface: 141.323
 
 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.