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PUBCHEM-ZINC05133643

 MMsINC code: MMs03208556
Type: Neutral
Formula: C20H36N2
SMILES:   N(CC1CCC(=CC1)CNC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C20H36N2/c1-3-7-19(8-4-1)21-15-17-11-13-18(14-12-17)16-22-20-9-5-2-6-10-20/h11,18-22H,1-10,12-16H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=11.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.522 g/mol  logS: -2.77289  SlogP: 4.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292198  Sterimol/B1: 3.20521  Sterimol/B2: 3.38619  Sterimol/B3: 3.54193
  Sterimol/B4: 4.63453  Sterimol/L: 20.728 
 
 Surface and Volume Properties
  Accessible surface: 636.18  Positive charged surface: 526.589  Negative charged surface: 109.591  Volume: 349.5
  Hydrophobic surface: 596.907  Hydrophilic surface: 39.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03208557
PUBCHEM-ZINC05133643