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NCID-ZINC04901013

 MMsINC code: MMs02415362
Type: Neutral
Formula: C22H44N+
SMILES:   [NH+](CC(CCCC)CC)(CC(CCCC)CC)C1CCCC=C1
InChI:   InChI=1/C22H43N/c1-5-9-14-20(7-3)18-23(22-16-12-11-13-17-22)19-21(8-4)15-10-6-2/h12,16,20-22H,5-11,13-15,17-19H2,1-4H3/p+1/t20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.601 g/mol  logS: -6.30087  SlogP: 5.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292018  Sterimol/B1: 2.24654  Sterimol/B2: 2.7284  Sterimol/B3: 7.35005
  Sterimol/B4: 12.1032  Sterimol/L: 14.8563 
 
 Surface and Volume Properties
  Accessible surface: 686.484  Positive charged surface: 540.518  Negative charged surface: 145.966  Volume: 402.125
  Hydrophobic surface: 578.836  Hydrophilic surface: 107.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02415363
NCID-ZINC04901013