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CHEMBRIDGE-ZINC04980932

 MMsINC code: MMs00818253
Type: Neutral
Formula: C21H28F3N2+
SMILES:   FC(F)(F)c1cc(N2CC[NH+](CC2)CC=2CCC(CC=2)C(C)=C)ccc1
InChI:   InChI=1/C21H27F3N2/c1-16(2)18-8-6-17(7-9-18)15-25-10-12-26(13-11-25)20-5-3-4-19(14-20)21(22,23)24/h3-6,14,18H,1,7-13,15H2,2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.463 g/mol  logS: -5.1714  SlogP: 4.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576122  Sterimol/B1: 3.60636  Sterimol/B2: 3.98057  Sterimol/B3: 4.7164
  Sterimol/B4: 5.10741  Sterimol/L: 19.0867 
 
 Surface and Volume Properties
  Accessible surface: 644.59  Positive charged surface: 406.966  Negative charged surface: 237.624  Volume: 363.25
  Hydrophobic surface: 468.74  Hydrophilic surface: 175.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00818254
CHEMBRIDGE-ZINC04980932