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IFLAB-ZINC04315331

 MMsINC code: MMs02039450
Type: Neutral
Formula: C21H27N3+2
SMILES:   [nH+]1c2c([nH]c1C1CCC[NH+](C1)Cc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C21H25N3/c1-15-9-10-16(2)18(12-15)14-24-11-5-6-17(13-24)21-22-19-7-3-4-8-20(19)23-21/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3,(H,22,23)/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.66322  SlogP: 2.82774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639059  Sterimol/B1: 2.7093  Sterimol/B2: 2.91637  Sterimol/B3: 4.72633
  Sterimol/B4: 6.62194  Sterimol/L: 18.4941 
 
 Surface and Volume Properties
  Accessible surface: 619.353  Positive charged surface: 433.188  Negative charged surface: 186.165  Volume: 346.25
  Hydrophobic surface: 544.553  Hydrophilic surface: 74.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs02039452
IFLAB-ZINC04315331


MMs02039451
IFLAB-ZINC04315331