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PUBCHEM-ZINC05112365

 MMsINC code: MMs03200833
Type: Ionized
Formula: C19H28NO+
SMILES:   OC1CCCC2([NH2+]C(CCC2)CCCC#C)C1\C=C\C#C
InChI:   InChI=1/C19H27NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,6,12,16-18,20-21H,5,7-11,13-15H2/p+1/b12-6+/t16-,17-,18-,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.439 g/mol  logS: -3.65081  SlogP: 1.99502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407082  Sterimol/B1: 3.63853  Sterimol/B2: 4.96476  Sterimol/B3: 6.12399
  Sterimol/B4: 6.58866  Sterimol/L: 14.4467 
 
 Surface and Volume Properties
  Accessible surface: 577.946  Positive charged surface: 370.725  Negative charged surface: 207.22  Volume: 326
  Hydrophobic surface: 529.571  Hydrophilic surface: 48.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03200832
PUBCHEM-ZINC05112365