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ASINEX-ZINC02436313

 MMsINC code: MMs00271308
Type: Ionized
Formula: C18H16N3O+
SMILES:   O=C1Nc2c(cccc2)C12[NH2+]CCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C18H15N3O/c22-17-18(13-6-2-4-8-15(13)21-17)16-12(9-10-19-18)11-5-1-3-7-14(11)20-16/h1-8,19-20H,9-10H2,(H,21,22)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.346 g/mol  logS: -3.84651  SlogP: 1.79457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168639  Sterimol/B1: 3.75291  Sterimol/B2: 4.10378  Sterimol/B3: 4.62434
  Sterimol/B4: 6.52931  Sterimol/L: 13.9192 
 
 Surface and Volume Properties
  Accessible surface: 504.004  Positive charged surface: 316.116  Negative charged surface: 182.324  Volume: 280
  Hydrophobic surface: 393.528  Hydrophilic surface: 110.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00271307
ASINEX-ZINC02436313