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IBS-ZINC00550498

 MMsINC code: MMs01753930
Type: Neutral
Formula: C20H20N3S+
SMILES:   s1cccc1CNc1cc2[nH+]c(n(c2cc1)Cc1ccccc1)C
InChI:   InChI=1/C20H19N3S/c1-15-22-19-12-17(21-13-18-8-5-11-24-18)9-10-20(19)23(15)14-16-6-3-2-4-7-16/h2-12,21H,13-14H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=50.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -4.80542  SlogP: 5.01852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557242  Sterimol/B1: 2.41151  Sterimol/B2: 2.64807  Sterimol/B3: 4.30284
  Sterimol/B4: 7.08959  Sterimol/L: 19.3679 
 
 Surface and Volume Properties
  Accessible surface: 606.427  Positive charged surface: 354.096  Negative charged surface: 252.331  Volume: 336.25
  Hydrophobic surface: 537.938  Hydrophilic surface: 68.489
 
 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


MMs01753931
IBS-ZINC00550498