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PUBCHEM-ZINC06398231

 MMsINC code: MMs03707024
Type: Ionized
Formula: C14H24N+
SMILES:   [NH+](CCC)(CCC)C1CCC(=CC1)C#C
InChI:   InChI=1/C14H23N/c1-4-11-15(12-5-2)14-9-7-13(6-3)8-10-14/h3,7,14H,4-5,8-12H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.353 g/mol  logS: -2.07051  SlogP: 1.80341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145212  Sterimol/B1: 2.26227  Sterimol/B2: 3.53362  Sterimol/B3: 3.7572
  Sterimol/B4: 8.80972  Sterimol/L: 13.9883 
 
 Surface and Volume Properties
  Accessible surface: 497.233  Positive charged surface: 336.556  Negative charged surface: 160.677  Volume: 253.75
  Hydrophobic surface: 431.317  Hydrophilic surface: 65.916
 
 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:


MMs03707023
PUBCHEM-ZINC06398231