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ASINEX-ZINC04966649

 MMsINC code: MMs00415409
Type: Neutral
Formula: C22H25ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)C1CCN(CC1)CC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C22H25ClN2O2/c1-15-3-4-16(2)20(13-15)24-21(26)14-25-11-9-18(10-12-25)22(27)17-5-7-19(23)8-6-17/h3-8,13,18H,9-12,14H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.907 g/mol  logS: -5.26165  SlogP: 4.49024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426489  Sterimol/B1: 2.1708  Sterimol/B2: 3.4401  Sterimol/B3: 4.52003
  Sterimol/B4: 8.71937  Sterimol/L: 19.6231 
 
 Surface and Volume Properties
  Accessible surface: 669.038  Positive charged surface: 399.119  Negative charged surface: 269.919  Volume: 375.875
  Hydrophobic surface: 611.009  Hydrophilic surface: 58.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00415410
ASINEX-ZINC04966649