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PUBCHEM-ZINC03730236

 MMsINC code: MMs03060611
Type: Ionized
Formula: C22H22N3S+
SMILES:   s1c2c(nc1C(N1CC[NH2+]CC1)c1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C22H21N3S/c1-2-8-17-16(6-1)7-5-9-18(17)21(25-14-12-23-13-15-25)22-24-19-10-3-4-11-20(19)26-22/h1-11,21,23H,12-15H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.505 g/mol  logS: -5.31043  SlogP: 3.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242901  Sterimol/B1: 2.43021  Sterimol/B2: 3.13268  Sterimol/B3: 6.27185
  Sterimol/B4: 10.8142  Sterimol/L: 14.2024 
 
 Surface and Volume Properties
  Accessible surface: 617.025  Positive charged surface: 398.173  Negative charged surface: 210.239  Volume: 357.875
  Hydrophobic surface: 547.026  Hydrophilic surface: 69.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03060610
PUBCHEM-ZINC03730236