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AURORAFEINCHEMIE-ZINC06780113

 MMsINC code: MMs00481766
Type: Neutral
Formula: C10H22N+
SMILES:   [NH3+]C1CCCCC1CC(C)C
InChI:   InChI=1/C10H21N/c1-8(2)7-9-5-3-4-6-10(9)11/h8-10H,3-7,11H2,1-2H3/p+1/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -2.47608  SlogP: 1.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221435  Sterimol/B1: 2.51572  Sterimol/B2: 3.88919  Sterimol/B3: 3.93714
  Sterimol/B4: 4.37824  Sterimol/L: 11.4678 
 
 Surface and Volume Properties
  Accessible surface: 383.584  Positive charged surface: 316.786  Negative charged surface: 66.7974  Volume: 192
  Hydrophobic surface: 300.524  Hydrophilic surface: 83.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00481767
AURORAFEINCHEMIE-ZINC06780113