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CHEMBRIDGE-ZINC04980590

 MMsINC code: MMs00817965
Type: Neutral
Formula: C18H24F3N2+
SMILES:   FC(F)(F)c1cc(N2CC[NH+](CC2)CC2CCC=CC2)ccc1
InChI:   InChI=1/C18H23F3N2/c19-18(20,21)16-7-4-8-17(13-16)23-11-9-22(10-12-23)14-15-5-2-1-3-6-15/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.398 g/mol  logS: -3.40123  SlogP: 3.0781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551817  Sterimol/B1: 2.49238  Sterimol/B2: 3.17382  Sterimol/B3: 4.06333
  Sterimol/B4: 5.98283  Sterimol/L: 17.6648 
 
 Surface and Volume Properties
  Accessible surface: 573.536  Positive charged surface: 365.606  Negative charged surface: 207.93  Volume: 314.75
  Hydrophobic surface: 411.132  Hydrophilic surface: 162.404
 
 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


MMs00817966
CHEMBRIDGE-ZINC04980590