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ENAMINE-ZINC06049648

 MMsINC code: MMs01651264
Type: Neutral
Formula: C24H31N3OS
SMILES:   S(Cc1ccc(cc1)C(C)(C)C)c1nnc(n1CC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C24H31N3OS/c1-17(2)15-27-22(19-9-13-21(28-6)14-10-19)25-26-23(27)29-16-18-7-11-20(12-8-18)24(3,4)5/h7-14,17H,15-16H2,1-6H3

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Potential Energy
Epot(MMFF94)=114.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.598 g/mol  logS: -8.7548  SlogP: 6.7323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322112  Sterimol/B1: 2.65889  Sterimol/B2: 3.39652  Sterimol/B3: 4.83674
  Sterimol/B4: 6.97207  Sterimol/L: 22.3696 
 
 Surface and Volume Properties
  Accessible surface: 718.516  Positive charged surface: 473.212  Negative charged surface: 245.304  Volume: 420.125
  Hydrophobic surface: 565.275  Hydrophilic surface: 153.241
 
 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: no related molecules available.