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NIH-ZINC00538503

 MMsINC code: MMs02521923
Type: Ionized
Formula: C21H25F3N3S+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CCN(CC1)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.512 g/mol  logS: -4.91875  SlogP: 3.84  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864496  Sterimol/B1: 2.18872  Sterimol/B2: 4.8468  Sterimol/B3: 6.80257
  Sterimol/B4: 6.96625  Sterimol/L: 16.2552 
 
 Surface and Volume Properties
  Accessible surface: 648.592  Positive charged surface: 409.182  Negative charged surface: 239.409  Volume: 378.5
  Hydrophobic surface: 491.221  Hydrophilic surface: 157.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02521921
NIH-ZINC00538503