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PUBCHEM-ZINC00395707

 MMsINC code: MMs02673188
Type: Neutral
Formula: C18H21NO2
SMILES:   OC(=O)c1ccccc1NCc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H21NO2/c1-18(2,3)14-10-8-13(9-11-14)12-19-16-7-5-4-6-15(16)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -4.93822  SlogP: 4.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064702  Sterimol/B1: 2.84405  Sterimol/B2: 3.30211  Sterimol/B3: 4.42125
  Sterimol/B4: 6.27565  Sterimol/L: 16.4735 
 
 Surface and Volume Properties
  Accessible surface: 550.098  Positive charged surface: 341.816  Negative charged surface: 208.282  Volume: 294
  Hydrophobic surface: 401.906  Hydrophilic surface: 148.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02673189
PUBCHEM-ZINC00395707