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FDA-ZINC03831581

 MMsINC code: MMs01727464
Type: Neutral
Formula: C22H25N2OS+
SMILES:   [S+]12C(C3N(Cc4ccccc4)C(=O)N(C3C1)Cc1ccccc1)CCC2
InChI:   InChI=1/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1/t19-,20-,21-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -4.63971  SlogP: 4.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230706  Sterimol/B1: 2.38104  Sterimol/B2: 4.06497  Sterimol/B3: 4.10727
  Sterimol/B4: 9.27058  Sterimol/L: 13.6112 
 
 Surface and Volume Properties
  Accessible surface: 593.931  Positive charged surface: 396.131  Negative charged surface: 197.8  Volume: 362.75
  Hydrophobic surface: 542.55  Hydrophilic surface: 51.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.