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COMGENEX-ZINC04711039

 MMsINC code: MMs01154155
Type: Neutral
Formula: C20H22FN3OS
SMILES:   s1c2n(Cc3ccc(F)cc3)c(cc2cc1)C(=O)NCCN1CCCC1
InChI:   InChI=1/C20H22FN3OS/c21-17-5-3-15(4-6-17)14-24-18(13-16-7-12-26-20(16)24)19(25)22-8-11-23-9-1-2-10-23/h3-7,12-13H,1-2,8-11,14H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=113.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -4.79924  SlogP: 3.9822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07021  Sterimol/B1: 3.1602  Sterimol/B2: 3.84003  Sterimol/B3: 4.70502
  Sterimol/B4: 6.43371  Sterimol/L: 17.3538 
 
 Surface and Volume Properties
  Accessible surface: 603.979  Positive charged surface: 349.555  Negative charged surface: 248.97  Volume: 348.5
  Hydrophobic surface: 549.11  Hydrophilic surface: 54.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01154156
COMGENEX-ZINC04711039