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PUBCHEM-ZINC03619859

 MMsINC code: MMs03023906
Type: Ionized
Formula: C14H22N+
SMILES:   [NH+]1(CCCCC1)C(C)(C)c1ccccc1
InChI:   InChI=1/C14H21N/c1-14(2,13-9-5-3-6-10-13)15-11-7-4-8-12-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -2.64051  SlogP: 2.302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244409  Sterimol/B1: 2.37299  Sterimol/B2: 2.4547  Sterimol/B3: 5.04212
  Sterimol/B4: 6.1225  Sterimol/L: 12.1357 
 
 Surface and Volume Properties
  Accessible surface: 432.71  Positive charged surface: 314.093  Negative charged surface: 118.617  Volume: 239.25
  Hydrophobic surface: 397.114  Hydrophilic surface: 35.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03023905
PUBCHEM-ZINC03619859