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NCID-ZINC01581722

 MMsINC code: MMs02238981
Type: Tautomer
Formula: C8H17N
SMILES:   N1(CC(CC(C1)C)C)C
InChI:   InChI=1/C8H17N/c1-7-4-8(2)6-9(3)5-7/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -0.64612  SlogP: 1.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268163  Sterimol/B1: 2.17475  Sterimol/B2: 2.23356  Sterimol/B3: 4.06561
  Sterimol/B4: 5.76448  Sterimol/L: 9.64477 
 
 Surface and Volume Properties
  Accessible surface: 332.954  Positive charged surface: 285.768  Negative charged surface: 47.1868  Volume: 155.375
  Hydrophobic surface: 292.529  Hydrophilic surface: 40.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02238980
NCID-ZINC01581722