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PUBCHEM-ZINC06116554

 MMsINC code: MMs03545529
Type: Ionized
Formula: C15H22N+
SMILES:   [NH2+]1CCCC2CCCCC12c1ccccc1
InChI:   InChI=1/C15H21N/c1-2-7-13(8-3-1)15-11-5-4-9-14(15)10-6-12-16-15/h1-3,7-8,14,16H,4-6,9-12H2/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.348 g/mol  logS: -2.99907  SlogP: 2.7408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.456485  Sterimol/B1: 3.48295  Sterimol/B2: 4.51299  Sterimol/B3: 4.79054
  Sterimol/B4: 5.04906  Sterimol/L: 10.6139 
 
 Surface and Volume Properties
  Accessible surface: 431.067  Positive charged surface: 331.193  Negative charged surface: 99.874  Volume: 243.125
  Hydrophobic surface: 399.643  Hydrophilic surface: 31.424
 
 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:


MMs03545528
PUBCHEM-ZINC06116554