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ASINEX-ZINC00186626

 MMsINC code: MMs00087690
Type: Tautomer
Formula: C17H19N3
SMILES:   n12c3C(N(CC1)CC#N)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C17H19N3/c1-12-5-6-15-14(11-12)13-3-2-4-16-17(13)20(15)10-9-19(16)8-7-18/h5-6,11,16H,2-4,8-10H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -3.1807  SlogP: 3.52817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482543  Sterimol/B1: 3.07788  Sterimol/B2: 3.1664  Sterimol/B3: 4.63433
  Sterimol/B4: 5.20226  Sterimol/L: 14.9927 
 
 Surface and Volume Properties
  Accessible surface: 497.222  Positive charged surface: 339.755  Negative charged surface: 151.839  Volume: 272.625
  Hydrophobic surface: 409.848  Hydrophilic surface: 87.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00087689
ASINEX-ZINC00186626