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PUBCHEM-ZINC03726545

 MMsINC code: MMs03058608
Type: Neutral
Formula: C22H26N2S
SMILES:   s1cc(c2c1cccc2)C(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H26N2S/c1-16(2)17-7-9-18(10-8-17)22(24-13-11-23-12-14-24)20-15-25-21-6-4-3-5-19(20)21/h3-10,15-16,22-23H,11-14H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.53 g/mol  logS: -5.9448  SlogP: 5.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152423  Sterimol/B1: 3.78566  Sterimol/B2: 4.7634  Sterimol/B3: 5.7779
  Sterimol/B4: 7.94746  Sterimol/L: 13.5896 
 
 Surface and Volume Properties
  Accessible surface: 611.253  Positive charged surface: 408.593  Negative charged surface: 199.489  Volume: 361
  Hydrophobic surface: 539.668  Hydrophilic surface: 71.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03058609
PUBCHEM-ZINC03726545