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CHEMDIV-ZINC05051090

 MMsINC code: MMs00983474
Type: Neutral
Formula: C23H24N2O2S
SMILES:   s1c-2c(cc1C(=O)N(Cc1ccccc1)CCN(C)C)COc1c-2cccc1
InChI:   InChI=1/C23H24N2O2S/c1-24(2)12-13-25(15-17-8-4-3-5-9-17)23(26)21-14-18-16-27-20-11-7-6-10-19(20)22(18)28-21/h3-11,14H,12-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -5.46544  SlogP: 5.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876136  Sterimol/B1: 2.35584  Sterimol/B2: 3.48182  Sterimol/B3: 4.23531
  Sterimol/B4: 9.48716  Sterimol/L: 17.0646 
 
 Surface and Volume Properties
  Accessible surface: 641.142  Positive charged surface: 424.586  Negative charged surface: 216.556  Volume: 380.875
  Hydrophobic surface: 584.802  Hydrophilic surface: 56.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00983475
CHEMDIV-ZINC05051090