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PUBCHEM-ZINC05832833

 MMsINC code: MMs03406369
Type: Neutral
Formula: C17H27NO2
SMILES:   O(C)c1c2CC(N(CCC)CCC)Cc2c(OC)cc1
InChI:   InChI=1/C17H27NO2/c1-5-9-18(10-6-2)13-11-14-15(12-13)17(20-4)8-7-16(14)19-3/h7-8,13H,5-6,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.66039  SlogP: 3.29294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593575  Sterimol/B1: 3.01938  Sterimol/B2: 3.56679  Sterimol/B3: 3.85303
  Sterimol/B4: 8.22272  Sterimol/L: 13.6693 
 
 Surface and Volume Properties
  Accessible surface: 557.284  Positive charged surface: 454.988  Negative charged surface: 102.296  Volume: 300.25
  Hydrophobic surface: 498.595  Hydrophilic surface: 58.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03406370
PUBCHEM-ZINC05832833