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NCID-ZINC05011024

 MMsINC code: MMs02427597
Type: Neutral
Formula: C25H33F3N4OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCNCCOC)cc(cc2)C(F)(F)F
InChI:   InChI=1/C25H33F3N4OS/c1-33-18-10-29-9-13-31-16-14-30(15-17-31)11-4-12-32-21-5-2-3-6-23(21)34-24-8-7-20(19-22(24)32)25(26,27)28/h2-3,5-8,19,29H,4,9-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.626 g/mol  logS: -4.85272  SlogP: 4.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558146  Sterimol/B1: 3.26992  Sterimol/B2: 5.21641  Sterimol/B3: 5.84715
  Sterimol/B4: 6.89531  Sterimol/L: 22.0226 
 
 Surface and Volume Properties
  Accessible surface: 797.038  Positive charged surface: 552.081  Negative charged surface: 244.957  Volume: 460.875
  Hydrophobic surface: 636.471  Hydrophilic surface: 160.567
 
 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


MMs02427598
NCID-ZINC05011024