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PUBCHEM-ZINC05751414

 MMsINC code: MMs03370816
Type: Neutral
Formula: C18H23NO
SMILES:   OC(C(NCC(C)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-14(16-9-5-3-6-10-16)13-19-15(2)18(20)17-11-7-4-8-12-17/h3-12,14-15,18-20H,13H2,1-2H3/t14-,15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.28119  SlogP: 3.5973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144944  Sterimol/B1: 2.31663  Sterimol/B2: 3.87785  Sterimol/B3: 4.97262
  Sterimol/B4: 6.6584  Sterimol/L: 14.002 
 
 Surface and Volume Properties
  Accessible surface: 526.628  Positive charged surface: 324.708  Negative charged surface: 201.921  Volume: 294.375
  Hydrophobic surface: 455.834  Hydrophilic surface: 70.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03370817
PUBCHEM-ZINC05751414