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NCID-ZINC01655430

 MMsINC code: MMs02294020
Type: Neutral
Formula: C22H26F3N2S+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CCCC1(C)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C22H25F3N2S/c1-21(2)11-5-12-26(21)13-6-14-27-17-7-3-4-8-19(17)28-20-10-9-16(15-18(20)27)22(23,24)25/h3-4,7-10,15H,5-6,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.524 g/mol  logS: -6.07882  SlogP: 5.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910839  Sterimol/B1: 3.85606  Sterimol/B2: 4.0738  Sterimol/B3: 5.38746
  Sterimol/B4: 8.10905  Sterimol/L: 14.8359 
 
 Surface and Volume Properties
  Accessible surface: 636.012  Positive charged surface: 365.728  Negative charged surface: 270.284  Volume: 382.625
  Hydrophobic surface: 463.715  Hydrophilic surface: 172.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02294021
NCID-ZINC01655430