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ASINEX-ZINC00186626

 MMsINC code: MMs00087689
Type: Neutral
Formula: C17H20N3+
SMILES:   [NH+]1(C2CCCc3c2n(CC1)c1c3cc(cc1)C)CC#N
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/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -3.15631  SlogP: 2.11107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460016  Sterimol/B1: 3.10696  Sterimol/B2: 3.19443  Sterimol/B3: 4.58389
  Sterimol/B4: 5.39628  Sterimol/L: 15.1709 
 
 Surface and Volume Properties
  Accessible surface: 501.931  Positive charged surface: 350.645  Negative charged surface: 146.163  Volume: 276.875
  Hydrophobic surface: 401.459  Hydrophilic surface: 100.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00087690
ASINEX-ZINC00186626