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PUBCHEM-ZINC02000600

 MMsINC code: MMs02842900
Type: Ionized
Formula: C12H20N+
SMILES:   [NH3+]CC(CCCC)c1ccccc1
InChI:   InChI=1/C12H19N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7,10,13H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -2.83431  SlogP: 2.2023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130542  Sterimol/B1: 3.00608  Sterimol/B2: 3.59136  Sterimol/B3: 3.81475
  Sterimol/B4: 5.40151  Sterimol/L: 13.5812 
 
 Surface and Volume Properties
  Accessible surface: 437.533  Positive charged surface: 330.424  Negative charged surface: 107.109  Volume: 212.125
  Hydrophobic surface: 349.93  Hydrophilic surface: 87.603
 
 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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Parent related molecule:


MMs02842899
PUBCHEM-ZINC02000600