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NCID-ZINC01692893

 MMsINC code: MMs02324497
Type: Neutral
Formula: C26H33F3N4OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCN1CCOCC1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C26H33F3N4OS/c27-26(28,29)21-6-7-25-23(20-21)33(22-4-1-2-5-24(22)35-25)9-3-8-30-10-12-31(13-11-30)14-15-32-16-18-34-19-17-32/h1-2,4-7,20H,3,8-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.637 g/mol  logS: -5.13251  SlogP: 4.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776537  Sterimol/B1: 2.46084  Sterimol/B2: 3.29233  Sterimol/B3: 5.85508
  Sterimol/B4: 10.5664  Sterimol/L: 19.8429 
 
 Surface and Volume Properties
  Accessible surface: 780.643  Positive charged surface: 528.173  Negative charged surface: 252.47  Volume: 467
  Hydrophobic surface: 625.128  Hydrophilic surface: 155.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02324498
NCID-ZINC01692893