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PUBCHEM-ZINC05139336

 MMsINC code: MMs03211334
Type: Ionized
Formula: C19H24N3S+
SMILES:   S(CC[NH+](CC)CC)c1c2c(nc3c1cccc3)cc(N)cc2
InChI:   InChI=1/C19H23N3S/c1-3-22(4-2)11-12-23-19-15-7-5-6-8-17(15)21-18-13-14(20)9-10-16(18)19/h5-10,13H,3-4,11-12,20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.488 g/mol  logS: -5.0903  SlogP: 2.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862192  Sterimol/B1: 2.77681  Sterimol/B2: 3.81704  Sterimol/B3: 4.26186
  Sterimol/B4: 9.67419  Sterimol/L: 14.5606 
 
 Surface and Volume Properties
  Accessible surface: 607.076  Positive charged surface: 403.214  Negative charged surface: 196.989  Volume: 338.875
  Hydrophobic surface: 435.023  Hydrophilic surface: 172.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03211333
PUBCHEM-ZINC05139336