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PUBCHEM-ZINC03726544

 MMsINC code: MMs03058607
Type: Ionized
Formula: C22H27N2S+
SMILES:   s1cc(c2c1cccc2)C([NH+]1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H26N2S/c1-16(2)17-7-9-18(10-8-17)22(24-13-11-23-12-14-24)20-15-25-21-6-4-3-5-19(20)21/h3-10,15-16,22-23H,11-14H2,1-2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.538 g/mol  logS: -5.92041  SlogP: 3.6977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153147  Sterimol/B1: 3.74953  Sterimol/B2: 5.10084  Sterimol/B3: 5.32625
  Sterimol/B4: 8.29269  Sterimol/L: 14.2084 
 
 Surface and Volume Properties
  Accessible surface: 623.428  Positive charged surface: 423.431  Negative charged surface: 197.658  Volume: 370
  Hydrophobic surface: 547.85  Hydrophilic surface: 75.578
 
 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:


MMs03058606
PUBCHEM-ZINC03726544