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ASINEX-ZINC04951580

 MMsINC code: MMs00411610
Type: Neutral
Formula: C18H20ClFN3+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(\N=C\c2cc(F)ccc2)CC1
InChI:   InChI=1/C18H19ClFN3/c19-17-6-4-15(5-7-17)14-22-8-10-23(11-9-22)21-13-16-2-1-3-18(20)12-16/h1-7,12-13H,8-11,14H2/p+1/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.83 g/mol  logS: -4.07814  SlogP: 2.4801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639484  Sterimol/B1: 3.46935  Sterimol/B2: 4.09338  Sterimol/B3: 4.33833
  Sterimol/B4: 4.94067  Sterimol/L: 18.8291 
 
 Surface and Volume Properties
  Accessible surface: 598.861  Positive charged surface: 363.776  Negative charged surface: 235.085  Volume: 322.25
  Hydrophobic surface: 566.771  Hydrophilic surface: 32.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00411611
ASINEX-ZINC04951580