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ASINEX-ZINC04851565

 MMsINC code: MMs00382026
Type: Neutral
Formula: C16H24N2O2
SMILES:   O1CCN(CC1)Cc1ccc(cc1)C(=O)NCC(C)C
InChI:   InChI=1/C16H24N2O2/c1-13(2)11-17-16(19)15-5-3-14(4-6-15)12-18-7-9-20-10-8-18/h3-6,13H,7-12H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.42469  SlogP: 2.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562752  Sterimol/B1: 2.81658  Sterimol/B2: 3.73449  Sterimol/B3: 4.27846
  Sterimol/B4: 5.25403  Sterimol/L: 17.5501 
 
 Surface and Volume Properties
  Accessible surface: 552.253  Positive charged surface: 417.091  Negative charged surface: 135.162  Volume: 289
  Hydrophobic surface: 449.016  Hydrophilic surface: 103.237
 
 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


MMs00382027
ASINEX-ZINC04851565