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FDA-ZINC01999382

 MMsINC code: MMs01725716
Type: Ionized
Formula: C19H32NO+
SMILES:   O(CCC[NH+](C)C)C1(CCCCCC1)Cc1ccccc1
InChI:   InChI=1/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.471 g/mol  logS: -3.62418  SlogP: 2.87327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205852  Sterimol/B1: 3.11307  Sterimol/B2: 4.76461  Sterimol/B3: 4.91925
  Sterimol/B4: 8.25828  Sterimol/L: 13.2353 
 
 Surface and Volume Properties
  Accessible surface: 584.97  Positive charged surface: 472.437  Negative charged surface: 112.533  Volume: 333.5
  Hydrophobic surface: 527.051  Hydrophilic surface: 57.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01725715
FDA-ZINC01999382