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ASINEX-ZINC00104933

 MMsINC code: MMs00075760
Type: Neutral
Formula: C17H18FN2+
SMILES:   Fc1ccc(cc1)Cn1c2c([nH+]c1C(C)C)cccc2
InChI:   InChI=1/C17H17FN2/c1-12(2)17-19-15-5-3-4-6-16(15)20(17)11-13-7-9-14(18)10-8-13/h3-10,12H,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.343 g/mol  logS: -4.13291  SlogP: 4.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187718  Sterimol/B1: 2.15085  Sterimol/B2: 3.13184  Sterimol/B3: 4.29205
  Sterimol/B4: 7.96543  Sterimol/L: 13.4091 
 
 Surface and Volume Properties
  Accessible surface: 501.153  Positive charged surface: 305.857  Negative charged surface: 195.296  Volume: 276.125
  Hydrophobic surface: 430.917  Hydrophilic surface: 70.236
 
 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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Ions/Tautomers related molecules


MMs00075761
ASINEX-ZINC00104933