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ASINEX-ZINC00818090

 MMsINC code: MMs00179635
Type: Neutral
Formula: C20H18N4
SMILES:   [nH]1cc(c2c1cccc2)C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C20H18N4/c1-12-6-5-8-15-18-10-13(2)23-24(18)20(22-19(12)15)16-11-21-17-9-4-3-7-14(16)17/h3-11,20-22H,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -4.4678  SlogP: 4.71614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169343  Sterimol/B1: 2.31221  Sterimol/B2: 2.53965  Sterimol/B3: 4.97774
  Sterimol/B4: 9.44338  Sterimol/L: 13.5476 
 
 Surface and Volume Properties
  Accessible surface: 549.394  Positive charged surface: 329.869  Negative charged surface: 214.585  Volume: 310.75
  Hydrophobic surface: 476.73  Hydrophilic surface: 72.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.