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PUBCHEM-ZINC05599843

 MMsINC code: MMs03319912
Type: Neutral
Formula: C18H27NO
SMILES:   O(CC1N(CCCC1)C)C1CCCCc2c1cccc2
InChI:   InChI=1/C18H27NO/c1-19-13-7-6-10-16(19)14-20-18-12-5-3-9-15-8-2-4-11-17(15)18/h2,4,8,11,16,18H,3,5-7,9-10,12-14H2,1H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -3.5692  SlogP: 4.05047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907961  Sterimol/B1: 2.28159  Sterimol/B2: 2.48453  Sterimol/B3: 4.27207
  Sterimol/B4: 7.70991  Sterimol/L: 13.6882 
 
 Surface and Volume Properties
  Accessible surface: 519.518  Positive charged surface: 404.843  Negative charged surface: 114.675  Volume: 297.625
  Hydrophobic surface: 517.942  Hydrophilic surface: 1.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03319913
PUBCHEM-ZINC05599843