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PUBCHEM-ZINC05599840

 MMsINC code: MMs03319906
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5357 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: 0.0883576  Sterimol/B1: 2.80051  Sterimol/B2: 3.41163  Sterimol/B3: 4.02861
  Sterimol/B4: 6.74544  Sterimol/L: 13.7945 
 
 Surface and Volume Properties
  Accessible surface: 516.521  Positive charged surface: 403.268  Negative charged surface: 113.252  Volume: 297.125
  Hydrophobic surface: 515.215  Hydrophilic surface: 1.3059999999999
 
 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


MMs03319907
PUBCHEM-ZINC05599840