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PUBCHEM-ZINC00208463

 MMsINC code: MMs02639660
Type: Tautomer
Formula: C18H19NO2
SMILES:   Oc1cc(C)c(N\C=C/C(=O)c2ccc(cc2)CC)cc1
InChI:   InChI=1/C18H19NO2/c1-3-14-4-6-15(7-5-14)18(21)10-11-19-17-9-8-16(20)12-13(17)2/h4-12,19-20H,3H2,1-2H3/b11-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -4.34082  SlogP: 4.07149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0163114  Sterimol/B1: 2.15468  Sterimol/B2: 3.77343  Sterimol/B3: 4.1716
  Sterimol/B4: 4.18039  Sterimol/L: 18.8419 
 
 Surface and Volume Properties
  Accessible surface: 554.736  Positive charged surface: 323.464  Negative charged surface: 231.272  Volume: 289.75
  Hydrophobic surface: 457.199  Hydrophilic surface: 97.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02639659
PUBCHEM-ZINC00208463