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ASINEX-ZINC00262146

 MMsINC code: MMs00102105
Type: Neutral
Formula: C14H20N2O2
SMILES:   O1CCN(CC1)c1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C14H20N2O2/c1-2-3-14(17)15-12-4-6-13(7-5-12)16-8-10-18-11-9-16/h4-7H,2-3,8-11H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.53021  SlogP: 2.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028701  Sterimol/B1: 2.92184  Sterimol/B2: 3.3067  Sterimol/B3: 3.37808
  Sterimol/B4: 4.37114  Sterimol/L: 16.7547 
 
 Surface and Volume Properties
  Accessible surface: 505.391  Positive charged surface: 380.841  Negative charged surface: 124.551  Volume: 253.375
  Hydrophobic surface: 411.933  Hydrophilic surface: 93.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.