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ENAMINE-ZINC03286546

 MMsINC code: MMs01350772
Type: Neutral
Formula: C24H26N2OS
SMILES:   s1c(ccc1C)C(=O)N(C1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H26N2OS/c1-19-12-13-23(28-19)24(27)26(21-10-6-3-7-11-21)22-14-16-25(17-15-22)18-20-8-4-2-5-9-20/h2-13,22H,14-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.551 g/mol  logS: -5.58711  SlogP: 5.63432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961041  Sterimol/B1: 3.59456  Sterimol/B2: 3.98969  Sterimol/B3: 4.77087
  Sterimol/B4: 7.00027  Sterimol/L: 17.6504 
 
 Surface and Volume Properties
  Accessible surface: 659.266  Positive charged surface: 421.293  Negative charged surface: 237.973  Volume: 389.375
  Hydrophobic surface: 635.451  Hydrophilic surface: 23.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs01350773
ENAMINE-ZINC03286546