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ASINEX-ZINC04942790

 MMsINC code: MMs00407077
Type: Neutral
Formula: C19H24N2O
SMILES:   OCC(NCc1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C19H24N2O/c1-3-15(13-22)20-12-14-9-10-19-17(11-14)16-7-5-6-8-18(16)21(19)4-2/h5-11,15,20,22H,3-4,12-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.80962  SlogP: 4.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532126  Sterimol/B1: 2.32672  Sterimol/B2: 4.94048  Sterimol/B3: 5.14019
  Sterimol/B4: 5.55678  Sterimol/L: 15.6081 
 
 Surface and Volume Properties
  Accessible surface: 578.092  Positive charged surface: 387.104  Negative charged surface: 179.541  Volume: 315.375
  Hydrophobic surface: 474.564  Hydrophilic surface: 103.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00407078
ASINEX-ZINC04942790