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NCID-ZINC04747949

 MMsINC code: MMs02400060
Type: Neutral
Formula: C11H22N+
SMILES:   [N+]12(CCCCCC1C)CCCC2
InChI:   InChI=1/C11H22N/c1-11-7-3-2-4-8-12(11)9-5-6-10-12/h11H,2-10H2,1H3/q+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=103.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -1.19356  SlogP: 2.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337586  Sterimol/B1: 2.4371  Sterimol/B2: 2.88796  Sterimol/B3: 4.28458
  Sterimol/B4: 6.1624  Sterimol/L: 9.97587 
 
 Surface and Volume Properties
  Accessible surface: 356.998  Positive charged surface: 288.565  Negative charged surface: 68.4331  Volume: 193.125
  Hydrophobic surface: 325.579  Hydrophilic surface: 31.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: no related molecules available.