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PUBCHEM-ZINC05923312

 MMsINC code: MMs03445017
Type: Ionized
Formula: C10H22N+
SMILES:   [NH3+]C1C(CCCC1CC)CC
InChI:   InChI=1/C10H21N/c1-3-8-6-5-7-9(4-2)10(8)11/h8-10H,3-7,11H2,1-2H3/p+1/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -2.16263  SlogP: 1.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192298  Sterimol/B1: 2.54062  Sterimol/B2: 4.28754  Sterimol/B3: 4.36694
  Sterimol/B4: 4.38482  Sterimol/L: 11.5842 
 
 Surface and Volume Properties
  Accessible surface: 379.38  Positive charged surface: 314.926  Negative charged surface: 64.4535  Volume: 191.75
  Hydrophobic surface: 286.227  Hydrophilic surface: 93.153
 
 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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Parent related molecule:


MMs03445016
PUBCHEM-ZINC05923312