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ASINEX-ZINC04552811

 MMsINC code: MMs00351720
Type: Neutral
Formula: C18H28N2O3
SMILES:   O(C)c1cccc(CN2CCC(CC2)C(=O)NCCCC)c1O
InChI:   InChI=1/C18H28N2O3/c1-3-4-10-19-18(22)14-8-11-20(12-9-14)13-15-6-5-7-16(23-2)17(15)21/h5-7,14,21H,3-4,8-13H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.47039  SlogP: 2.7955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714857  Sterimol/B1: 2.94458  Sterimol/B2: 3.87573  Sterimol/B3: 4.36577
  Sterimol/B4: 7.05524  Sterimol/L: 18.7929 
 
 Surface and Volume Properties
  Accessible surface: 622.73  Positive charged surface: 493.071  Negative charged surface: 129.659  Volume: 331.75
  Hydrophobic surface: 507.133  Hydrophilic surface: 115.597
 
 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


MMs00351721
ASINEX-ZINC04552811