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NCID-ZINC01634320

 MMsINC code: MMs02278373
Type: Neutral
Formula: C8H19N
SMILES:   N(C(CCCCC)C)C
InChI:   InChI=1/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=0.983546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.75933  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691301  Sterimol/B1: 2.69174  Sterimol/B2: 2.92273  Sterimol/B3: 3.85493
  Sterimol/B4: 3.91089  Sterimol/L: 12.2071 
 
 Surface and Volume Properties
  Accessible surface: 374.663  Positive charged surface: 312.906  Negative charged surface: 61.7564  Volume: 166.5
  Hydrophobic surface: 311.552  Hydrophilic surface: 63.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02278374
NCID-ZINC01634320