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PUBCHEM-ZINC03738075

 MMsINC code: MMs03065108
Type: Ionized
Formula: C21H25N2O+
SMILES:   O(CCC)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C21H24N2O/c1-3-12-24-16-7-5-15(6-8-16)20-21-17(10-11-22-20)18-13-14(2)4-9-19(18)23-21/h4-9,13,20,22-23H,3,10-12H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.54886  SlogP: 3.56949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669186  Sterimol/B1: 2.62344  Sterimol/B2: 3.20609  Sterimol/B3: 4.82838
  Sterimol/B4: 7.63029  Sterimol/L: 18.6011 
 
 Surface and Volume Properties
  Accessible surface: 625.056  Positive charged surface: 449.083  Negative charged surface: 171.063  Volume: 340.125
  Hydrophobic surface: 540.906  Hydrophilic surface: 84.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03065107
PUBCHEM-ZINC03738075