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ENAMINE-ZINC03345217

 MMsINC code: MMs01385816
Type: Neutral
Formula: C21H23FN4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1ccc(F)cc1)CN1CCOCC1
InChI:   InChI=1/C21H23FN4OS/c22-14-5-7-15(8-6-14)23-20-19-16-3-1-2-4-17(16)28-21(19)25-18(24-20)13-26-9-11-27-12-10-26/h5-8H,1-4,9-13H2,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=110.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.86279  SlogP: 4.55134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994004  Sterimol/B1: 3.45479  Sterimol/B2: 3.6828  Sterimol/B3: 4.30978
  Sterimol/B4: 9.17093  Sterimol/L: 16.1862 
 
 Surface and Volume Properties
  Accessible surface: 635.109  Positive charged surface: 435.223  Negative charged surface: 194.882  Volume: 367.375
  Hydrophobic surface: 580.638  Hydrophilic surface: 54.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01385817
ENAMINE-ZINC03345217