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FDA-ZINC00000512

 MMsINC code: MMs01724786
Type: Neutral
Formula: C16H24N2O2
SMILES:   O1CCN(CC1)CC1CCc2[nH]c(C)c(c2C1=O)CC
InChI:   InChI=1/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -1.6065  SlogP: 1.96276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715427  Sterimol/B1: 2.43622  Sterimol/B2: 2.89383  Sterimol/B3: 4.22362
  Sterimol/B4: 6.58168  Sterimol/L: 15.1149 
 
 Surface and Volume Properties
  Accessible surface: 523.654  Positive charged surface: 425.243  Negative charged surface: 98.4116  Volume: 285.875
  Hydrophobic surface: 430.981  Hydrophilic surface: 92.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01724787
FDA-ZINC00000512