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ENAMINE-ZINC03221906

 MMsINC code: MMs01313950
Type: Neutral
Formula: C22H26N4OS
SMILES:   s1c2CC(CCc2c2c1nc(nc2N1CCN(CC1)c1ccccc1O)C)C
InChI:   InChI=1/C22H26N4OS/c1-14-7-8-16-19(13-14)28-22-20(16)21(23-15(2)24-22)26-11-9-25(10-12-26)17-5-3-4-6-18(17)27/h3-6,14,27H,7-13H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=187.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -5.8963  SlogP: 4.15666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577704  Sterimol/B1: 2.0179  Sterimol/B2: 3.58805  Sterimol/B3: 3.59599
  Sterimol/B4: 11.6713  Sterimol/L: 16.0073 
 
 Surface and Volume Properties
  Accessible surface: 647.79  Positive charged surface: 445.438  Negative charged surface: 198.335  Volume: 382.5
  Hydrophobic surface: 530.127  Hydrophilic surface: 117.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.