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PUBCHEM-ZINC02027709

 MMsINC code: MMs02857981
Type: Neutral
Formula: C16H25N
SMILES:   N(C(C(C)C)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C16H25N/c1-13(2)16(14-9-5-3-6-10-14)17-15-11-7-4-8-12-15/h3,5-6,9-10,13,15-17H,4,7-8,11-12H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.383 g/mol  logS: -3.32727  SlogP: 4.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184073  Sterimol/B1: 2.55692  Sterimol/B2: 3.34923  Sterimol/B3: 4.82589
  Sterimol/B4: 6.11525  Sterimol/L: 13.7294 
 
 Surface and Volume Properties
  Accessible surface: 484.446  Positive charged surface: 343.429  Negative charged surface: 141.017  Volume: 267.25
  Hydrophobic surface: 442.426  Hydrophilic surface: 42.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02857982
PUBCHEM-ZINC02027709