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CHEMBRIDGE-ZINC02903480

 MMsINC code: MMs00739758
Type: Neutral
Formula: C16H27NO
SMILES:   O(CCCCNC(C)(C)C)c1c(cccc1C)C
InChI:   InChI=1/C16H27NO/c1-13-9-8-10-14(2)15(13)18-12-7-6-11-17-16(3,4)5/h8-10,17H,6-7,11-12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -2.90831  SlogP: 3.85054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043311  Sterimol/B1: 2.24054  Sterimol/B2: 2.5579  Sterimol/B3: 3.7794
  Sterimol/B4: 7.24455  Sterimol/L: 17.2081 
 
 Surface and Volume Properties
  Accessible surface: 556.616  Positive charged surface: 381.126  Negative charged surface: 175.49  Volume: 290.125
  Hydrophobic surface: 482.156  Hydrophilic surface: 74.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00739759
CHEMBRIDGE-ZINC02903480