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PUBCHEM-ZINC05715162

 MMsINC code: MMs03356591
Type: Ionized
Formula: C21H30NO+
SMILES:   OC(CCCC[NH+](CC)CC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,23H,3-4,11-12,17-18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.477 g/mol  logS: -4.05703  SlogP: 3.329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131794  Sterimol/B1: 2.09393  Sterimol/B2: 4.83739  Sterimol/B3: 6.75527
  Sterimol/B4: 6.87867  Sterimol/L: 15.9842 
 
 Surface and Volume Properties
  Accessible surface: 638.195  Positive charged surface: 441.941  Negative charged surface: 196.253  Volume: 355.5
  Hydrophobic surface: 554.486  Hydrophilic surface: 83.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03356590
PUBCHEM-ZINC05715162