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NCID-ZINC01606161

 MMsINC code: MMs02258178
Type: Ionized
Formula: C16H17F4N2O+
SMILES:   Fc1c2nc(cc(c2ccc1)C(O)C1[NH2+]CCCC1)C(F)(F)F
InChI:   InChI=1/C16H16F4N2O/c17-11-5-3-4-9-10(15(23)12-6-1-2-7-21-12)8-13(16(18,19)20)22-14(9)11/h3-5,8,12,15,21,23H,1-2,6-7H2/p+1/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.317 g/mol  logS: -3.74559  SlogP: 2.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190643  Sterimol/B1: 2.5047  Sterimol/B2: 4.01504  Sterimol/B3: 4.5158
  Sterimol/B4: 8.77156  Sterimol/L: 13.0219 
 
 Surface and Volume Properties
  Accessible surface: 517.325  Positive charged surface: 289.819  Negative charged surface: 224.159  Volume: 282.875
  Hydrophobic surface: 340.05  Hydrophilic surface: 177.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02258177
NCID-ZINC01606161