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PUBCHEM-ZINC03956319

 MMsINC code: MMs03085793
Type: Neutral
Formula: C19H22FN3OS
SMILES:   s1ccnc1CN1CC2(CCCN(C2)C(=O)c2cc(F)ccc2)CC1
InChI:   InChI=1/C19H22FN3OS/c20-16-4-1-3-15(11-16)18(24)23-8-2-5-19(14-23)6-9-22(13-19)12-17-21-7-10-25-17/h1,3-4,7,10-11H,2,5-6,8-9,12-14H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=93.0985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.469 g/mol  logS: -2.94112  SlogP: 3.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163094  Sterimol/B1: 2.71615  Sterimol/B2: 2.95636  Sterimol/B3: 5.09807
  Sterimol/B4: 9.23346  Sterimol/L: 14.2581 
 
 Surface and Volume Properties
  Accessible surface: 583.722  Positive charged surface: 371.262  Negative charged surface: 212.46  Volume: 335
  Hydrophobic surface: 525.579  Hydrophilic surface: 58.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03085794
PUBCHEM-ZINC03956319