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ASINEX-ZINC00327373

 MMsINC code: MMs00119154
Type: Neutral
Formula: C22H18N2O
SMILES:   O=C(Nc1ncccc1)C1C2c3c(C(C1)c1c2cccc1)cccc3
InChI:   InChI=1/C22H18N2O/c25-22(24-20-11-5-6-12-23-20)19-13-18-14-7-1-3-9-16(14)21(19)17-10-4-2-8-15(17)18/h1-12,18-19,21H,13H2,(H,23,24,25)/t18-,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.399 g/mol  logS: -4.56445  SlogP: 4.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147305  Sterimol/B1: 2.40713  Sterimol/B2: 3.18747  Sterimol/B3: 5.20987
  Sterimol/B4: 7.52289  Sterimol/L: 16.0957 
 
 Surface and Volume Properties
  Accessible surface: 570.386  Positive charged surface: 360.191  Negative charged surface: 210.195  Volume: 320
  Hydrophobic surface: 532.438  Hydrophilic surface: 37.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.