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FDA-ZINC02011568

 MMsINC code: MMs01725743
Type: Neutral
Formula: C20H23N2S+
SMILES:   S1c2c(N(c3c1cccc3)CC1C3CC[NH+](C1)CC3)cccc2
InChI:   InChI=1/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.484 g/mol  logS: -4.46758  SlogP: 3.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210769  Sterimol/B1: 2.6468  Sterimol/B2: 2.80673  Sterimol/B3: 4.84108
  Sterimol/B4: 9.64634  Sterimol/L: 11.7884 
 
 Surface and Volume Properties
  Accessible surface: 547.629  Positive charged surface: 371.925  Negative charged surface: 175.704  Volume: 328.75
  Hydrophobic surface: 474.556  Hydrophilic surface: 73.073
 
 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


MMs01725744
FDA-ZINC02011568