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IBS-ZINC04762731

 MMsINC code: MMs01891920
Type: Tautomer
Formula: C15H27N
SMILES:   N1(CCCCC1)CC1C(CC(=CC1C)C)C
InChI:   InChI=1/C15H27N/c1-12-9-13(2)15(14(3)10-12)11-16-7-5-4-6-8-16/h9,13-15H,4-8,10-11H2,1-3H3/t13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.388 g/mol  logS: -2.61347  SlogP: 3.7107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154395  Sterimol/B1: 2.20431  Sterimol/B2: 3.55076  Sterimol/B3: 4.81262
  Sterimol/B4: 5.43066  Sterimol/L: 13.6805 
 
 Surface and Volume Properties
  Accessible surface: 467.4  Positive charged surface: 369.154  Negative charged surface: 98.2457  Volume: 258.25
  Hydrophobic surface: 422.082  Hydrophilic surface: 45.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01891919
IBS-ZINC04762731