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PUBCHEM-ZINC06096143

 MMsINC code: MMs03542241
Type: Ionized
Formula: C14H24N+
SMILES:   [NH3+]CCCCCCCCc1ccccc1
InChI:   InChI=1/C14H23N/c15-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.353 g/mol  logS: -3.86475  SlogP: 2.81157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394085  Sterimol/B1: 2.097  Sterimol/B2: 3.63846  Sterimol/B3: 3.64509
  Sterimol/B4: 4.13816  Sterimol/L: 18.3307 
 
 Surface and Volume Properties
  Accessible surface: 523.163  Positive charged surface: 409.842  Negative charged surface: 113.321  Volume: 248.75
  Hydrophobic surface: 441.754  Hydrophilic surface: 81.409
 
 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:


MMs03542240
PUBCHEM-ZINC06096143