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PUBCHEM-ZINC03727271

 MMsINC code: MMs03059111
Type: Ionized
Formula: C21H23N2S+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H22N2S/c1-2-5-17(6-3-1)18-8-10-19(11-9-18)21(20-7-4-16-24-20)23-14-12-22-13-15-23/h1-11,16,21-22H,12-15H2/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -5.14867  SlogP: 3.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085349  Sterimol/B1: 3.73057  Sterimol/B2: 4.14364  Sterimol/B3: 5.10795
  Sterimol/B4: 7.07066  Sterimol/L: 16.7834 
 
 Surface and Volume Properties
  Accessible surface: 607.109  Positive charged surface: 388.029  Negative charged surface: 213.812  Volume: 350
  Hydrophobic surface: 566.669  Hydrophilic surface: 40.44
 
 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:


MMs03059110
PUBCHEM-ZINC03727271