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ASINEX-ZINC04968753

 MMsINC code: MMs00417835
Type: Neutral
Formula: C23H31N3O3
SMILES:   O(CC)c1ccc(OCC)cc1NC(=O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H31N3O3/c1-3-28-20-10-11-22(29-4-2)21(16-20)24-23(27)18-26-14-12-25(13-15-26)17-19-8-6-5-7-9-19/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -4.05467  SlogP: 3.5067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112253  Sterimol/B1: 2.04536  Sterimol/B2: 4.35072  Sterimol/B3: 5.82952
  Sterimol/B4: 11.6029  Sterimol/L: 17.2884 
 
 Surface and Volume Properties
  Accessible surface: 743.664  Positive charged surface: 555.905  Negative charged surface: 187.76  Volume: 405.25
  Hydrophobic surface: 645.127  Hydrophilic surface: 98.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00417836
ASINEX-ZINC04968753