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PUBCHEM-ZINC05929426

 MMsINC code: MMs03448406
Type: Neutral
Formula: C22H26F3N3S
SMILES:   S1c2c(N(c3c1cccc3)CC(CN1CCN(CC1)C)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C22H26F3N3S/c1-16(14-27-11-9-26(2)10-12-27)15-28-18-5-3-4-6-20(18)29-21-8-7-17(13-19(21)28)22(23,24)25/h3-8,13,16H,9-12,14-15H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.531 g/mol  logS: -5.14491  SlogP: 5.5031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112163  Sterimol/B1: 3.41763  Sterimol/B2: 4.38172  Sterimol/B3: 5.05534
  Sterimol/B4: 8.46312  Sterimol/L: 15.8848 
 
 Surface and Volume Properties
  Accessible surface: 654.925  Positive charged surface: 400.95  Negative charged surface: 253.975  Volume: 386.75
  Hydrophobic surface: 494.791  Hydrophilic surface: 160.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03448407
PUBCHEM-ZINC05929426