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ENAMINE-ZINC03304475

 MMsINC code: MMs01360310
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1c2c(nc1CCC(=O)NCC(N(C)C)c1ccccc1)cccc2
InChI:   InChI=1/C20H23N3OS/c1-23(2)17(15-8-4-3-5-9-15)14-21-19(24)12-13-20-22-16-10-6-7-11-18(16)25-20/h3-11,17H,12-14H2,1-2H3,(H,21,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=97.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -3.65712  SlogP: 3.74347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487336  Sterimol/B1: 2.56666  Sterimol/B2: 2.99845  Sterimol/B3: 4.80429
  Sterimol/B4: 6.1867  Sterimol/L: 20.6387 
 
 Surface and Volume Properties
  Accessible surface: 639.58  Positive charged surface: 405.148  Negative charged surface: 234.432  Volume: 351.625
  Hydrophobic surface: 584  Hydrophilic surface: 55.58
 
 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


MMs01360311
ENAMINE-ZINC03304475