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PUBCHEM-ZINC05157704

 MMsINC code: MMs03214101
Type: Ionized
Formula: C22H42N+
SMILES:   [NH2+]1C(CCC1CCCCCCCC=C)CCCCCCCC=C
InChI:   InChI=1/C22H41N/c1-3-5-7-9-11-13-15-17-21-19-20-22(23-21)18-16-14-12-10-8-6-4-2/h3-4,21-23H,1-2,5-20H2/p+1/t21-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.585 g/mol  logS: -7.45131  SlogP: 5.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240817  Sterimol/B1: 2.41745  Sterimol/B2: 2.60784  Sterimol/B3: 3.36769
  Sterimol/B4: 12.0326  Sterimol/L: 20.9446 
 
 Surface and Volume Properties
  Accessible surface: 768.115  Positive charged surface: 613.077  Negative charged surface: 155.038  Volume: 399
  Hydrophobic surface: 652.209  Hydrophilic surface: 115.906
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03214100
PUBCHEM-ZINC05157704