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PUBCHEM-ZINC03757430

 MMsINC code: MMs03071994
Type: Neutral
Formula: C18H23NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CCCC)C(C)(C)C
InChI:   InChI=1/C18H23NO2/c1-5-6-7-12-8-9-15-13(10-12)14(17(20)21)11-16(19-15)18(2,3)4/h8-11H,5-7H2,1-4H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -4.8811  SlogP: 4.57307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619106  Sterimol/B1: 2.51024  Sterimol/B2: 4.49528  Sterimol/B3: 4.54971
  Sterimol/B4: 6.06487  Sterimol/L: 16.6922 
 
 Surface and Volume Properties
  Accessible surface: 561.91  Positive charged surface: 374.914  Negative charged surface: 181.083  Volume: 299.625
  Hydrophobic surface: 390.415  Hydrophilic surface: 171.495
 
 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


MMs03071995
PUBCHEM-ZINC03757430