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PUBCHEM-ZINC04285010

 MMsINC code: MMs03111483
Type: Tautomer
Formula: C19H25NO2
SMILES:   O=C/1CC(C\C(=N/CCC)\C\1=C(/O)\CCC)c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-3-8-17(21)19-16(20-11-4-2)12-15(13-18(19)22)14-9-6-5-7-10-14/h5-7,9-10,15,21H,3-4,8,11-13H2,1-2H3/b19-17-,20-16+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -3.40744  SlogP: 4.5963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0980114  Sterimol/B1: 3.39068  Sterimol/B2: 4.22995  Sterimol/B3: 5.26031
  Sterimol/B4: 6.64576  Sterimol/L: 15.7233 
 
 Surface and Volume Properties
  Accessible surface: 575.934  Positive charged surface: 369.397  Negative charged surface: 206.537  Volume: 317.375
  Hydrophobic surface: 460.836  Hydrophilic surface: 115.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03111481
PUBCHEM-ZINC04285010