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PUBCHEM-ZINC03609801

 MMsINC code: MMs03021573
Type: Ionized
Formula: C15H24N+
SMILES:   [NH+]1(CCCCCC1)C(Cc1ccccc1)C
InChI:   InChI=1/C15H23N/c1-14(13-15-9-5-4-6-10-15)16-11-7-2-3-8-12-16/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -2.57654  SlogP: 2.07647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34594  Sterimol/B1: 2.40968  Sterimol/B2: 3.64053  Sterimol/B3: 4.1852
  Sterimol/B4: 7.7206  Sterimol/L: 10.8884 
 
 Surface and Volume Properties
  Accessible surface: 451.325  Positive charged surface: 332.292  Negative charged surface: 119.033  Volume: 256
  Hydrophobic surface: 426.842  Hydrophilic surface: 24.483
 
 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:


MMs03021572
PUBCHEM-ZINC03609801