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ASINEX-ZINC00285069

 MMsINC code: MMs00108513
Type: Neutral
Formula: C19H21ClN2O2
SMILES:   Clc1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H21ClN2O2/c1-24-18-7-5-15(6-8-18)14-21-9-11-22(12-10-21)19(23)16-3-2-4-17(20)13-16/h2-8,13H,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.842 g/mol  logS: -4.02432  SlogP: 3.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725205  Sterimol/B1: 3.07857  Sterimol/B2: 3.31907  Sterimol/B3: 4.054
  Sterimol/B4: 8.13338  Sterimol/L: 15.8107 
 
 Surface and Volume Properties
  Accessible surface: 601.841  Positive charged surface: 382.008  Negative charged surface: 219.833  Volume: 329.125
  Hydrophobic surface: 551.391  Hydrophilic surface: 50.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00108514
ASINEX-ZINC00285069