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PUBCHEM-ZINC04982450

 MMsINC code: MMs03187745
Type: Ionized
Formula: C23H25N2O+
SMILES:   O(c1cc(ccc1)C[NH+]1CCCCC1c1cccnc1)c1ccccc1
InChI:   InChI=1/C23H24N2O/c1-2-10-21(11-3-1)26-22-12-6-8-19(16-22)18-25-15-5-4-13-23(25)20-9-7-14-24-17-20/h1-3,6-12,14,16-17,23H,4-5,13,15,18H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.466 g/mol  logS: -4.27856  SlogP: 4.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195913  Sterimol/B1: 2.4416  Sterimol/B2: 5.28174  Sterimol/B3: 6.0275
  Sterimol/B4: 7.83768  Sterimol/L: 14.8546 
 
 Surface and Volume Properties
  Accessible surface: 633.795  Positive charged surface: 429.183  Negative charged surface: 204.612  Volume: 366.25
  Hydrophobic surface: 606.327  Hydrophilic surface: 27.468
 
 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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MMs03187744
PUBCHEM-ZINC04982450