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CHEMDIV-ZINC06720847

 MMsINC code: MMs01000368
Type: Neutral
Formula: C18H24N3S+
SMILES:   s1cccc1CNc1[nH+]c2c(n1CCCCCC)cccc2
InChI:   InChI=1/C18H23N3S/c1-2-3-4-7-12-21-17-11-6-5-10-16(17)20-18(21)19-14-15-9-8-13-22-15/h5-6,8-11,13H,2-4,7,12,14H2,1H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.477 g/mol  logS: -5.72161  SlogP: 5.2421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824088  Sterimol/B1: 2.65261  Sterimol/B2: 4.54942  Sterimol/B3: 7.00084
  Sterimol/B4: 8.18817  Sterimol/L: 15.0301 
 
 Surface and Volume Properties
  Accessible surface: 624.208  Positive charged surface: 408.882  Negative charged surface: 215.326  Volume: 331.5
  Hydrophobic surface: 547.734  Hydrophilic surface: 76.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01000369
CHEMDIV-ZINC06720847