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CHEMBRIDGE-ZINC04869136

 MMsINC code: MMs00806976
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(CCCN1CCN(CC1)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C17H26N2O2/c1-3-17(20)15-5-7-16(8-6-15)21-14-4-9-19-12-10-18(2)11-13-19/h5-8H,3-4,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.09569  SlogP: 2.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184143  Sterimol/B1: 2.74077  Sterimol/B2: 2.86863  Sterimol/B3: 3.37857
  Sterimol/B4: 5.47387  Sterimol/L: 20.4143 
 
 Surface and Volume Properties
  Accessible surface: 590.725  Positive charged surface: 469.161  Negative charged surface: 121.563  Volume: 308.5
  Hydrophobic surface: 526.978  Hydrophilic surface: 63.747
 
 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


MMs00806977
CHEMBRIDGE-ZINC04869136