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NCID-ZINC04416551

 MMsINC code: MMs02386348
Type: Tautomer
Formula: C21H41N
SMILES:   N(CC(CCCC)CC)(CC(CCCC)CC)C=1CCCC=1
InChI:   InChI=1/C21H41N/c1-5-9-13-19(7-3)17-22(21-15-11-12-16-21)18-20(8-4)14-10-6-2/h15,19-20H,5-14,16-18H2,1-4H3/t19-,20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.566 g/mol  logS: -5.75751  SlogP: 6.789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109689  Sterimol/B1: 2.42943  Sterimol/B2: 5.22137  Sterimol/B3: 5.69353
  Sterimol/B4: 7.058  Sterimol/L: 17.7171 
 
 Surface and Volume Properties
  Accessible surface: 644.383  Positive charged surface: 497.209  Negative charged surface: 147.173  Volume: 375.5
  Hydrophobic surface: 543.705  Hydrophilic surface: 100.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  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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MMs02386347
NCID-ZINC04416551