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PUBCHEM-ZINC03726157

 MMsINC code: MMs03058311
Type: Ionized
Formula: C18H25N2S+
SMILES:   s1cc(cc1C([NH+]1CCNCC1)c1ccc(cc1)CC)C
InChI:   InChI=1/C18H24N2S/c1-3-15-4-6-16(7-5-15)18(17-12-14(2)13-21-17)20-10-8-19-9-11-20/h4-7,12-13,18-19H,3,8-11H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -3.8719  SlogP: 2.29189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126886  Sterimol/B1: 3.62566  Sterimol/B2: 4.21151  Sterimol/B3: 6.59391
  Sterimol/B4: 6.73097  Sterimol/L: 14.7606 
 
 Surface and Volume Properties
  Accessible surface: 576.933  Positive charged surface: 411.109  Negative charged surface: 165.824  Volume: 322.625
  Hydrophobic surface: 513.769  Hydrophilic surface: 63.164
 
 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:


MMs03058310
PUBCHEM-ZINC03726157