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ENAMINE-ZINC03176927

 MMsINC code: MMs01296113
Type: Tautomer
Formula: C7H15N
SMILES:   NCC1(CCCC1)C
InChI:   InChI=1/C7H15N/c1-7(6-8)4-2-3-5-7/h2-6,8H2,1H3

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Potential Energy
Epot(MMFF94)=21.5452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -1.14282  SlogP: 1.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351959  Sterimol/B1: 2.2589  Sterimol/B2: 2.59073  Sterimol/B3: 4.23758
  Sterimol/B4: 4.71479  Sterimol/L: 9.03038 
 
 Surface and Volume Properties
  Accessible surface: 304.823  Positive charged surface: 244.586  Negative charged surface: 60.2364  Volume: 137.875
  Hydrophobic surface: 233.966  Hydrophilic surface: 70.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01296112
ENAMINE-ZINC03176927