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ASINEX-ZINC01898696

 MMsINC code: MMs00259623
Type: Tautomer
Formula: C19H26N2
SMILES:   [nH]1c2c(CCN3CC(CC23C)CCCC)c2c1cccc2
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/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.431 g/mol  logS: -4.51004  SlogP: 4.76277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052596  Sterimol/B1: 2.9767  Sterimol/B2: 4.1793  Sterimol/B3: 4.58002
  Sterimol/B4: 4.58648  Sterimol/L: 17.8694 
 
 Surface and Volume Properties
  Accessible surface: 545.084  Positive charged surface: 396.546  Negative charged surface: 144.013  Volume: 306.75
  Hydrophobic surface: 487.284  Hydrophilic surface: 57.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00259622
ASINEX-ZINC01898696