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ASINEX-ZINC04612811

 MMsINC code: MMs00356177
Type: Neutral
Formula: C15H30N2
SMILES:   N(CCCNCC1C(CC(=CC1C)C)C)(C)C
InChI:   InChI=1/C15H30N2/c1-12-9-13(2)15(14(3)10-12)11-16-7-6-8-17(4)5/h9,13-16H,6-8,10-11H2,1-5H3/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=36.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -1.82803  SlogP: 2.7661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993708  Sterimol/B1: 2.35771  Sterimol/B2: 2.50184  Sterimol/B3: 5.55334
  Sterimol/B4: 6.98909  Sterimol/L: 16.3577 
 
 Surface and Volume Properties
  Accessible surface: 535.185  Positive charged surface: 451.384  Negative charged surface: 83.8015  Volume: 283.5
  Hydrophobic surface: 477.826  Hydrophilic surface: 57.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00356178
ASINEX-ZINC04612811