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PUBCHEM-ZINC05711750

 MMsINC code: MMs03355482
Type: Neutral
Formula: C19H31N
SMILES:   N1(CC(C(C1)CCC)c1ccccc1)CCCCCC
InChI:   InChI=1/C19H31N/c1-3-5-6-10-14-20-15-18(11-4-2)19(16-20)17-12-8-7-9-13-17/h7-9,12-13,18-19H,3-6,10-11,14-16H2,1-2H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.464 g/mol  logS: -4.84982  SlogP: 5.0824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646485  Sterimol/B1: 3.20232  Sterimol/B2: 4.30536  Sterimol/B3: 6.05861
  Sterimol/B4: 6.26786  Sterimol/L: 16.9723 
 
 Surface and Volume Properties
  Accessible surface: 601.233  Positive charged surface: 450.429  Negative charged surface: 150.804  Volume: 321.25
  Hydrophobic surface: 551.479  Hydrophilic surface: 49.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03355483
PUBCHEM-ZINC05711750