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ASINEX-ZINC00300481

 MMsINC code: MMs00113680
Type: Neutral
Formula: C15H22N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCN(CC1)C(C)C
InChI:   InChI=1/C15H22N2O2/c1-12(2)16-8-10-17(11-9-16)15(18)13-4-6-14(19-3)7-5-13/h4-7,12H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.17655  SlogP: 1.8614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934022  Sterimol/B1: 2.02046  Sterimol/B2: 3.39706  Sterimol/B3: 3.91102
  Sterimol/B4: 7.07588  Sterimol/L: 14.7872 
 
 Surface and Volume Properties
  Accessible surface: 508.733  Positive charged surface: 377.328  Negative charged surface: 131.405  Volume: 268.875
  Hydrophobic surface: 424.785  Hydrophilic surface: 83.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00113681
ASINEX-ZINC00300481