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PUBCHEM-ZINC03651285

 MMsINC code: MMs03034107
Type: Ionized
Formula: C15H26N+
SMILES:   [NH3+]Cc1c(cccc1CCCC)CCCC
InChI:   InChI=1/C15H25N/c1-3-5-8-13-10-7-11-14(9-6-4-2)15(13)12-16/h7,10-11H,3-6,8-9,12,16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.38 g/mol  logS: -5.06457  SlogP: 3.38004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691962  Sterimol/B1: 2.47461  Sterimol/B2: 3.73353  Sterimol/B3: 4.16076
  Sterimol/B4: 6.16995  Sterimol/L: 16.3469 
 
 Surface and Volume Properties
  Accessible surface: 509.427  Positive charged surface: 391.718  Negative charged surface: 117.71  Volume: 265.75
  Hydrophobic surface: 405.66  Hydrophilic surface: 103.767
 
 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:


MMs03034106
PUBCHEM-ZINC03651285