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PUBCHEM-ZINC01009327

 MMsINC code: MMs02756010
Type: Neutral
Formula: C17H23N
SMILES:   N(C(C)c1ccc(cc1)C1CCCC1)(CC#C)C
InChI:   InChI=1/C17H23N/c1-4-13-18(3)14(2)15-9-11-17(12-10-15)16-7-5-6-8-16/h1,9-12,14,16H,5-8,13H2,2-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.378 g/mol  logS: -4.93495  SlogP: 4.06571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089696  Sterimol/B1: 2.3819  Sterimol/B2: 2.46592  Sterimol/B3: 4.67347
  Sterimol/B4: 6.8058  Sterimol/L: 15.1579 
 
 Surface and Volume Properties
  Accessible surface: 516.404  Positive charged surface: 350.88  Negative charged surface: 165.524  Volume: 277.75
  Hydrophobic surface: 475.482  Hydrophilic surface: 40.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02756011
PUBCHEM-ZINC01009327