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CHEMDIV-ZINC06797751

 MMsINC code: MMs01026236
Type: Neutral
Formula: C24H28N2OS
SMILES:   s1cc(CN2CCN(CC2)c2ccc(OC)cc2)c(-c2ccc(cc2)C)c1C
InChI:   InChI=1/C24H28N2OS/c1-18-4-6-20(7-5-18)24-19(2)28-17-21(24)16-25-12-14-26(15-13-25)22-8-10-23(27-3)11-9-22/h4-11,17H,12-16H2,1-3H3

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Potential Energy
Epot(MMFF94)=166.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.567 g/mol  logS: -6.04474  SlogP: 5.62914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975633  Sterimol/B1: 1.969  Sterimol/B2: 3.97685  Sterimol/B3: 5.12248
  Sterimol/B4: 10.2224  Sterimol/L: 17.315 
 
 Surface and Volume Properties
  Accessible surface: 665.203  Positive charged surface: 443.555  Negative charged surface: 221.649  Volume: 400.875
  Hydrophobic surface: 638.743  Hydrophilic surface: 26.46
 
 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


MMs01026237
CHEMDIV-ZINC06797751