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NCID-ZINC01700680

 MMsINC code: MMs02330418
Type: Neutral
Formula: C21H20N4O
SMILES:   O=C1N/C(/NC(=C1)C)=N\N=C(\C=C(\C)/c1ccccc1)/c1ccccc1
InChI:   InChI=1/C21H20N4O/c1-15(17-9-5-3-6-10-17)13-19(18-11-7-4-8-12-18)24-25-21-22-16(2)14-20(26)23-21/h3-14H,1-2H3,(H2,22,23,25,26)/b15-13-,24-19-

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Potential Energy
Epot(MMFF94)=100.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -5.72404  SlogP: 3.4734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183939  Sterimol/B1: 2.382  Sterimol/B2: 5.40283  Sterimol/B3: 6.66555
  Sterimol/B4: 6.93896  Sterimol/L: 13.8709 
 
 Surface and Volume Properties
  Accessible surface: 587.632  Positive charged surface: 348.869  Negative charged surface: 238.763  Volume: 344
  Hydrophobic surface: 497.882  Hydrophilic surface: 89.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.