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ASINEX-ZINC04026472

 MMsINC code: MMs00297269
Type: Neutral
Formula: C19H27N2+
SMILES:   [NH+]12CC(CC1(c1[nH]c3c(c1CC2)cccc3)C)CCCC
InChI:   InChI=1/C19H26N2/c1-3-4-7-14-12-19(2)18-16(10-11-21(19)13-14)15-8-5-6-9-17(15)20-18/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/p+1/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.439 g/mol  logS: -4.48565  SlogP: 3.34567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525277  Sterimol/B1: 3.13963  Sterimol/B2: 4.12396  Sterimol/B3: 4.56267
  Sterimol/B4: 4.72695  Sterimol/L: 18.0845 
 
 Surface and Volume Properties
  Accessible surface: 556.166  Positive charged surface: 416.123  Negative charged surface: 134.44  Volume: 309.75
  Hydrophobic surface: 484.364  Hydrophilic surface: 71.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00297270
ASINEX-ZINC04026472