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IBS-ZINC02306779

 MMsINC code: MMs01828579
Type: Neutral
Formula: C25H23N3O2
SMILES:   O1C(=N\C(=C\c2cc3cc(ccc3nc2N2CCCCC2)C)\C1=O)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-17-10-11-21-19(14-17)15-20(23(26-21)28-12-6-3-7-13-28)16-22-25(29)30-24(27-22)18-8-4-2-5-9-18/h2,4-5,8-11,14-16H,3,6-7,12-13H2,1H3/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -7.11229  SlogP: 4.87802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050474  Sterimol/B1: 1.969  Sterimol/B2: 3.36825  Sterimol/B3: 3.97645
  Sterimol/B4: 12.7769  Sterimol/L: 17.7528 
 
 Surface and Volume Properties
  Accessible surface: 687.802  Positive charged surface: 445.979  Negative charged surface: 238.048  Volume: 391.125
  Hydrophobic surface: 605.094  Hydrophilic surface: 82.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.