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PUBCHEM-ZINC03726533

 MMsINC code: MMs03058597
Type: Ionized
Formula: C19H27N2S+
SMILES:   s1cc(cc1C([NH+]1CCNCC1)c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C19H26N2S/c1-14(2)16-4-6-17(7-5-16)19(18-12-15(3)13-22-18)21-10-8-20-9-11-21/h4-7,12-14,19-20H,8-11H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.505 g/mol  logS: -4.38712  SlogP: 2.85292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112829  Sterimol/B1: 2.24817  Sterimol/B2: 3.71543  Sterimol/B3: 4.24667
  Sterimol/B4: 10.8088  Sterimol/L: 14.2653 
 
 Surface and Volume Properties
  Accessible surface: 596.424  Positive charged surface: 431.488  Negative charged surface: 164.936  Volume: 339.125
  Hydrophobic surface: 519.466  Hydrophilic surface: 76.958
 
 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:


MMs03058596
PUBCHEM-ZINC03726533