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PUBCHEM-ZINC05523992

 MMsINC code: MMs03296957
Type: Neutral
Formula: C16H34N2O2
SMILES:   O(CCCCCC)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C16H34N2O2/c1-5-8-9-10-14-20-16(19)17-15(4)12-11-13-18(6-2)7-3/h15H,5-14H2,1-4H3,(H,17,19)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.645734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.46 g/mol  logS: -3.19763  SlogP: 3.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585655  Sterimol/B1: 3.00232  Sterimol/B2: 3.68354  Sterimol/B3: 4.91873
  Sterimol/B4: 7.98455  Sterimol/L: 19.1694 
 
 Surface and Volume Properties
  Accessible surface: 660.056  Positive charged surface: 521.418  Negative charged surface: 138.638  Volume: 329.125
  Hydrophobic surface: 516.781  Hydrophilic surface: 143.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03296958
PUBCHEM-ZINC05523992