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PUBCHEM-ZINC00003871

 MMsINC code: MMs02625706
Type: Ionized
Formula: C21H25N2S+
SMILES:   S(CC([NH+](C)C)(C)C)c1nc2c(cc1-c1ccccc1)cccc2
InChI:   InChI=1/C21H24N2S/c1-21(2,23(3)4)15-24-20-18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22-20/h5-14H,15H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.511 g/mol  logS: -6.26038  SlogP: 3.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12744  Sterimol/B1: 3.43428  Sterimol/B2: 4.89268  Sterimol/B3: 5.04196
  Sterimol/B4: 9.38309  Sterimol/L: 14.3959 
 
 Surface and Volume Properties
  Accessible surface: 623.473  Positive charged surface: 424.519  Negative charged surface: 192.937  Volume: 359
  Hydrophobic surface: 529.929  Hydrophilic surface: 93.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02625705
PUBCHEM-ZINC00003871