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ASINEX-ZINC00819108

 MMsINC code: MMs00180317
Type: Neutral
Formula: C17H16F2N3+
SMILES:   Fc1cc(ccc1)CNc1[nH+]cc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C17H15F2N3/c1-22-16(13-5-7-14(18)8-6-13)11-21-17(22)20-10-12-3-2-4-15(19)9-12/h2-9,11H,10H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.332 g/mol  logS: -5.00996  SlogP: 4.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655311  Sterimol/B1: 2.25301  Sterimol/B2: 3.37445  Sterimol/B3: 4.4029
  Sterimol/B4: 5.62201  Sterimol/L: 17.6184 
 
 Surface and Volume Properties
  Accessible surface: 549.877  Positive charged surface: 345.137  Negative charged surface: 204.74  Volume: 284.875
  Hydrophobic surface: 467.344  Hydrophilic surface: 82.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00180318
ASINEX-ZINC00819108