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NCID-ZINC01678748

 MMsINC code: MMs02313437
Type: Tautomer
Formula: C8H17N
SMILES:   N1(CCCCC1)C(C)C
InChI:   InChI=1/C8H17N/c1-8(2)9-6-4-3-5-7-9/h8H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -0.897  SlogP: 1.8807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232235  Sterimol/B1: 2.52904  Sterimol/B2: 2.92316  Sterimol/B3: 4.02264
  Sterimol/B4: 4.32113  Sterimol/L: 10.074 
 
 Surface and Volume Properties
  Accessible surface: 331.976  Positive charged surface: 264.75  Negative charged surface: 67.2257  Volume: 154.25
  Hydrophobic surface: 289.988  Hydrophilic surface: 41.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02313436
NCID-ZINC01678748