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ASINEX-ZINC00728352

 MMsINC code: MMs00155910
Type: Neutral
Formula: C22H17N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)Cc1nc2c(nc1-c1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H17N3O2/c1-15-6-10-17(11-7-15)22-21(23-19-4-2-3-5-20(19)24-22)14-16-8-12-18(13-9-16)25(26)27/h2-13H,14H2,1H3

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Potential Energy
Epot(MMFF94)=143.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -6.29926  SlogP: 5.10419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153789  Sterimol/B1: 2.57371  Sterimol/B2: 3.74525  Sterimol/B3: 4.30727
  Sterimol/B4: 10.8175  Sterimol/L: 14.9067 
 
 Surface and Volume Properties
  Accessible surface: 603.99  Positive charged surface: 312.366  Negative charged surface: 289.11  Volume: 339.625
  Hydrophobic surface: 493.03  Hydrophilic surface: 110.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.