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PUBCHEM-ZINC05408231

 MMsINC code: MMs03258690
Type: Ionized
Formula: C16H26NO+
SMILES:   O1CC(c2c(cccc2)C1CCC[NH+](C)C)(C)C
InChI:   InChI=1/C16H25NO/c1-16(2)12-18-15(10-7-11-17(3)4)13-8-5-6-9-14(13)16/h5-6,8-9,15H,7,10-12H2,1-4H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.39 g/mol  logS: -2.36553  SlogP: 2.0557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670869  Sterimol/B1: 2.57421  Sterimol/B2: 2.89332  Sterimol/B3: 4.14053
  Sterimol/B4: 7.50145  Sterimol/L: 14.6977 
 
 Surface and Volume Properties
  Accessible surface: 522.936  Positive charged surface: 424.745  Negative charged surface: 98.1909  Volume: 282.875
  Hydrophobic surface: 432.325  Hydrophilic surface: 90.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03258689
PUBCHEM-ZINC05408231