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NCID-ZINC01641268

 MMsINC code: MMs02283250
Type: Neutral
Formula: C17H27NO
SMILES:   OC(C(CN1CCCCC1)C)(CC)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-3-17(19,16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15,19H,3,5,8-9,12-14H2,1-2H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -2.74046  SlogP: 3.7177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233222  Sterimol/B1: 2.48551  Sterimol/B2: 2.53792  Sterimol/B3: 5.88476
  Sterimol/B4: 6.46797  Sterimol/L: 13.4356 
 
 Surface and Volume Properties
  Accessible surface: 478.812  Positive charged surface: 341.414  Negative charged surface: 137.399  Volume: 286.875
  Hydrophobic surface: 419.629  Hydrophilic surface: 59.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02283251
NCID-ZINC01641268