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CHEMDIV-ZINC05067897

 MMsINC code: MMs00986743
Type: Neutral
Formula: C16H24N2O2
SMILES:   o1cccc1C(=O)N1CCN(CC1)C1CCC(CC1)C
InChI:   InChI=1/C16H24N2O2/c1-13-4-6-14(7-5-13)17-8-10-18(11-9-17)16(19)15-3-2-12-20-15/h2-3,12-14H,4-11H2,1H3/t13-,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -3.20968  SlogP: 2.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779091  Sterimol/B1: 2.70889  Sterimol/B2: 3.16317  Sterimol/B3: 4.31098
  Sterimol/B4: 5.14542  Sterimol/L: 16.5768 
 
 Surface and Volume Properties
  Accessible surface: 517.331  Positive charged surface: 376.149  Negative charged surface: 141.183  Volume: 282.125
  Hydrophobic surface: 458.018  Hydrophilic surface: 59.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00986744
CHEMDIV-ZINC05067897