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PUBCHEM-ZINC05442022

 MMsINC code: MMs03269932
Type: Neutral
Formula: C17H31N
SMILES:   N(C(CC12CC3CC(C1)CC(C2)C3)C)(C(C)C)C
InChI:   InChI=1/C17H31N/c1-12(2)18(4)13(3)8-17-9-14-5-15(10-17)7-16(6-14)11-17/h12-16H,5-11H2,1-4H3/t13-,14-,15+,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=84.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.442 g/mol  logS: -5.3299  SlogP: 4.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2635  Sterimol/B1: 2.22533  Sterimol/B2: 3.1489  Sterimol/B3: 4.61315
  Sterimol/B4: 6.23179  Sterimol/L: 11.5303 
 
 Surface and Volume Properties
  Accessible surface: 458.771  Positive charged surface: 366.203  Negative charged surface: 92.5684  Volume: 281.75
  Hydrophobic surface: 405.871  Hydrophilic surface: 52.9
 
 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


MMs03269933
PUBCHEM-ZINC05442022