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ASINEX-ZINC00255443

 MMsINC code: MMs00100536
Type: Ionized
Formula: C19H25ClN2O+2
SMILES:   Clc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1cc(OC)ccc1
InChI:   InChI=1/C19H23ClN2O/c1-23-19-4-2-3-17(13-19)15-22-11-9-21(10-12-22)14-16-5-7-18(20)8-6-16/h2-8,13H,9-12,14-15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.875 g/mol  logS: -3.80685  SlogP: 1.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778569  Sterimol/B1: 2.822  Sterimol/B2: 3.05861  Sterimol/B3: 4.15135
  Sterimol/B4: 8.17919  Sterimol/L: 17.0769 
 
 Surface and Volume Properties
  Accessible surface: 621.751  Positive charged surface: 427.671  Negative charged surface: 194.08  Volume: 340.375
  Hydrophobic surface: 568.404  Hydrophilic surface: 53.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00100535
ASINEX-ZINC00255443