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CHEMBRIDGE-ZINC02230811

 MMsINC code: MMs00704993
Type: Neutral
Formula: C19H23ClN3+
SMILES:   Clc1ccccc1C[NH+]1CCN(\N=C\c2ccccc2C)CC1
InChI:   InChI=1/C19H22ClN3/c1-16-6-2-3-7-17(16)14-21-23-12-10-22(11-13-23)15-18-8-4-5-9-19(18)20/h2-9,14H,10-13,15H2,1H3/p+1/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.867 g/mol  logS: -4.25708  SlogP: 2.64942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096925  Sterimol/B1: 2.53527  Sterimol/B2: 3.51624  Sterimol/B3: 4.94249
  Sterimol/B4: 6.05576  Sterimol/L: 17.2302 
 
 Surface and Volume Properties
  Accessible surface: 590.196  Positive charged surface: 378.555  Negative charged surface: 211.641  Volume: 338
  Hydrophobic surface: 563.642  Hydrophilic surface: 26.554
 
 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


MMs00704994
CHEMBRIDGE-ZINC02230811