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NCID-ZINC01657471

 MMsINC code: MMs02295573
Type: Tautomer
Formula: C8H17N
SMILES:   N1(C)C(CCCC1C)C
InChI:   InChI=1/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -0.897  SlogP: 1.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294937  Sterimol/B1: 2.98447  Sterimol/B2: 3.09494  Sterimol/B3: 3.46814
  Sterimol/B4: 4.89445  Sterimol/L: 8.75568 
 
 Surface and Volume Properties
  Accessible surface: 323.337  Positive charged surface: 260.573  Negative charged surface: 62.7643  Volume: 151.75
  Hydrophobic surface: 283.728  Hydrophilic surface: 39.609
 
 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:


MMs02295572
NCID-ZINC01657471