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CHEMDIV-ZINC06737433

 MMsINC code: MMs01005667
Type: Neutral
Formula: C16H22N2O2
SMILES:   O1CCN(CC1)CC(O)Cn1c2c(cc1C)cccc2
InChI:   InChI=1/C16H22N2O2/c1-13-10-14-4-2-3-5-16(14)18(13)12-15(19)11-17-6-8-20-9-7-17/h2-5,10,15,19H,6-9,11-12H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -1.86901  SlogP: 1.90922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926637  Sterimol/B1: 2.30948  Sterimol/B2: 2.96137  Sterimol/B3: 4.35039
  Sterimol/B4: 8.09011  Sterimol/L: 14.8561 
 
 Surface and Volume Properties
  Accessible surface: 521.812  Positive charged surface: 372.897  Negative charged surface: 143.579  Volume: 283.375
  Hydrophobic surface: 473.995  Hydrophilic surface: 47.817
 
 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


MMs01005668
CHEMDIV-ZINC06737433