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FDA-ZINC00056651

 MMsINC code: MMs01725055
Type: Neutral
Formula: C19H25N2S+
SMILES:   S1c2c(N(c3c1cccc3)CC([NH+](CC)CC)C)cccc2
InChI:   InChI=1/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.489 g/mol  logS: -4.59533  SlogP: 3.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.441229  Sterimol/B1: 2.24121  Sterimol/B2: 3.93382  Sterimol/B3: 6.11746
  Sterimol/B4: 6.20836  Sterimol/L: 12.3165 
 
 Surface and Volume Properties
  Accessible surface: 524.564  Positive charged surface: 340.013  Negative charged surface: 184.551  Volume: 333.75
  Hydrophobic surface: 438.284  Hydrophilic surface: 86.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01725056
FDA-ZINC00056651