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ASINEX-ZINC00254728

 MMsINC code: MMs00100346
Type: Neutral
Formula: C17H27N3O2
SMILES:   OCCN1CCN(CC1)CCC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C17H27N3O2/c1-14-3-4-16(13-15(14)2)18-17(22)5-6-19-7-9-20(10-8-19)11-12-21/h3-4,13,21H,5-12H2,1-2H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -2.15881  SlogP: 1.24194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440862  Sterimol/B1: 2.79773  Sterimol/B2: 3.45782  Sterimol/B3: 4.51349
  Sterimol/B4: 4.98685  Sterimol/L: 19.3235 
 
 Surface and Volume Properties
  Accessible surface: 610.324  Positive charged surface: 472.207  Negative charged surface: 138.117  Volume: 317.75
  Hydrophobic surface: 514.161  Hydrophilic surface: 96.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00100347
ASINEX-ZINC00254728