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PUBCHEM-ZINC00279560

 MMsINC code: MMs02649693
Type: Ionized
Formula: C16H25F3N2+2
SMILES:   FC(F)(F)c1cc(ccc1)C[NH2+]C1CC[NH+](CC1)CCC
InChI:   InChI=1/C16H23F3N2/c1-2-8-21-9-6-15(7-10-21)20-12-13-4-3-5-14(11-13)16(17,18)19/h3-5,11,15,20H,2,6-10,12H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.384 g/mol  logS: -3.1124  SlogP: 1.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448879  Sterimol/B1: 3.25018  Sterimol/B2: 3.36028  Sterimol/B3: 3.69919
  Sterimol/B4: 4.92341  Sterimol/L: 17.8476 
 
 Surface and Volume Properties
  Accessible surface: 565.051  Positive charged surface: 367.026  Negative charged surface: 198.025  Volume: 298.5
  Hydrophobic surface: 398.647  Hydrophilic surface: 166.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02649692
PUBCHEM-ZINC00279560