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PUBCHEM-ZINC04695093

 MMsINC code: MMs03158379
Type: Ionized
Formula: C15H24N+
SMILES:   [NH+]1(CCC(CC1)C)CC(C)c1ccccc1
InChI:   InChI=1/C15H23N/c1-13-8-10-16(11-9-13)12-14(2)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -2.76455  SlogP: 2.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953606  Sterimol/B1: 3.44625  Sterimol/B2: 3.57451  Sterimol/B3: 3.89912
  Sterimol/B4: 4.22467  Sterimol/L: 15.4278 
 
 Surface and Volume Properties
  Accessible surface: 481.527  Positive charged surface: 355.756  Negative charged surface: 125.771  Volume: 256
  Hydrophobic surface: 429.185  Hydrophilic surface: 52.342
 
 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:


MMs03158378
PUBCHEM-ZINC04695093