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IBS-ZINC05324524

 MMsINC code: MMs01939444
Type: Neutral
Formula: C21H29N3OS
SMILES:   S(CCN(CC)CC)c1nc(nc2CC(OCc12)(C)C)-c1ccccc1
InChI:   InChI=1/C21H29N3OS/c1-5-24(6-2)12-13-26-20-17-15-25-21(3,4)14-18(17)22-19(23-20)16-10-8-7-9-11-16/h7-11H,5-6,12-15H2,1-4H3

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Potential Energy
Epot(MMFF94)=69.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.549 g/mol  logS: -5.96578  SlogP: 4.69517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588069  Sterimol/B1: 2.14503  Sterimol/B2: 2.26837  Sterimol/B3: 5.27174
  Sterimol/B4: 10.4719  Sterimol/L: 16.5333 
 
 Surface and Volume Properties
  Accessible surface: 670.713  Positive charged surface: 451.121  Negative charged surface: 213.58  Volume: 379.875
  Hydrophobic surface: 524.14  Hydrophilic surface: 146.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01939445
IBS-ZINC05324524