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IBS-ZINC02425113

 MMsINC code: MMs01859824
Type: Neutral
Formula: C23H17N3O4
SMILES:   O1CCOc2c1cc(N1C(=O)C3C(C4N(C=Cc5c4cccc5)C3C#N)C1=O)cc2
InChI:   InChI=1/C23H17N3O4/c24-12-16-19-20(21-15-4-2-1-3-13(15)7-8-25(16)21)23(28)26(22(19)27)14-5-6-17-18(11-14)30-10-9-29-17/h1-8,11,16,19-21H,9-10H2/t16-,19-,20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=116.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.406 g/mol  logS: -4.36666  SlogP: 2.59228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531501  Sterimol/B1: 3.2439  Sterimol/B2: 3.36057  Sterimol/B3: 4.52304
  Sterimol/B4: 7.04283  Sterimol/L: 18.4196 
 
 Surface and Volume Properties
  Accessible surface: 623.656  Positive charged surface: 359.743  Negative charged surface: 263.913  Volume: 357
  Hydrophobic surface: 475.892  Hydrophilic surface: 147.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.