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PUBCHEM-ZINC03726531

 MMsINC code: MMs03058593
Type: Ionized
Formula: C18H25N2S+
SMILES:   s1cc(cc1)C([NH+]1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H24N2S/c1-14(2)15-3-5-16(6-4-15)18(17-7-12-21-13-17)20-10-8-19-9-11-20/h3-7,12-14,18-19H,8-11H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -4.07373  SlogP: 2.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117087  Sterimol/B1: 3.24073  Sterimol/B2: 4.6591  Sterimol/B3: 5.94708
  Sterimol/B4: 6.23535  Sterimol/L: 14.8256 
 
 Surface and Volume Properties
  Accessible surface: 569.836  Positive charged surface: 393.709  Negative charged surface: 176.127  Volume: 322.125
  Hydrophobic surface: 492.47  Hydrophilic surface: 77.366
 
 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:


MMs03058592
PUBCHEM-ZINC03726531