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ASINEX-ZINC00229893

 MMsINC code: MMs00094965
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)C(C)C
InChI:   InChI=1/C16H26N2O2/c1-13(2)18-9-7-17(8-10-18)12-14-5-6-15(19-3)11-16(14)20-4/h5-6,11,13H,7-10,12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -2.05824  SlogP: 2.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107388  Sterimol/B1: 2.70386  Sterimol/B2: 3.35248  Sterimol/B3: 5.08338
  Sterimol/B4: 5.85621  Sterimol/L: 16.3682 
 
 Surface and Volume Properties
  Accessible surface: 543.401  Positive charged surface: 447.404  Negative charged surface: 95.9964  Volume: 294.375
  Hydrophobic surface: 484.214  Hydrophilic surface: 59.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00094966
ASINEX-ZINC00229893