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ASINEX-ZINC04971400

 MMsINC code: MMs00418990
Type: Neutral
Formula: C23H28FN3OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NCCCN1CCC(CC1)C
InChI:   InChI=1/C23H28FN3OS/c1-17-7-12-26(13-8-17)11-2-10-25-23(28)21-15-22-20(9-14-29-22)27(21)16-18-3-5-19(24)6-4-18/h3-6,9,14-15,17H,2,7-8,10-13,16H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=43.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.561 g/mol  logS: -4.9223  SlogP: 5.0084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335972  Sterimol/B1: 2.72598  Sterimol/B2: 4.41458  Sterimol/B3: 5.71425
  Sterimol/B4: 6.33341  Sterimol/L: 19.9339 
 
 Surface and Volume Properties
  Accessible surface: 706.492  Positive charged surface: 447.787  Negative charged surface: 258.705  Volume: 405.375
  Hydrophobic surface: 641.683  Hydrophilic surface: 64.809
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00418991
ASINEX-ZINC04971400