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COMGENEX-ZINC04925336

 MMsINC code: MMs01169774
Type: Neutral
Formula: C21H28FN3O2S
SMILES:   s1ccc(C)c1CN(Cc1ccc(F)cc1)C(=O)CNCCN1CCOCC1
InChI:   InChI=1/C21H28FN3O2S/c1-17-6-13-28-20(17)16-25(15-18-2-4-19(22)5-3-18)21(26)14-23-7-8-24-9-11-27-12-10-24/h2-6,13,23H,7-12,14-16H2,1H3

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Potential Energy
Epot(MMFF94)=119.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.538 g/mol  logS: -3.41135  SlogP: 3.17902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538212  Sterimol/B1: 3.07794  Sterimol/B2: 4.1181  Sterimol/B3: 4.20303
  Sterimol/B4: 9.41004  Sterimol/L: 17.1361 
 
 Surface and Volume Properties
  Accessible surface: 685.29  Positive charged surface: 453.443  Negative charged surface: 231.847  Volume: 391.875
  Hydrophobic surface: 617.651  Hydrophilic surface: 67.639
 
 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: 1
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Ions/Tautomers related molecules


MMs01169775
COMGENEX-ZINC04925336