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PUBCHEM-ZINC02010756

 MMsINC code: MMs02848913
Type: Neutral
Formula: C14H24BrN
SMILES:   BrC12CC3(CC(C1)CC(C3)C2)CC(NC)C
InChI:   InChI=1/C14H24BrN/c1-10(16-2)4-13-5-11-3-12(6-13)8-14(15,7-11)9-13/h10-12,16H,3-9H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.257 g/mol  logS: -3.68103  SlogP: 4.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252039  Sterimol/B1: 2.79799  Sterimol/B2: 4.14856  Sterimol/B3: 5.06938
  Sterimol/B4: 5.34942  Sterimol/L: 11.1729 
 
 Surface and Volume Properties
  Accessible surface: 446.897  Positive charged surface: 316.466  Negative charged surface: 130.432  Volume: 258.875
  Hydrophobic surface: 333.853  Hydrophilic surface: 113.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02848914
PUBCHEM-ZINC02010756