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CHEMDIV-ZINC02500575

 MMsINC code: MMs00882435
Type: Neutral
Formula: C24H20N4O
SMILES:   O=C1C2=C(N3C(N=C(N)c4c3cccc4)=C(C#N)C2c2ccccc2C)CCC1
InChI:   InChI=1/C24H20N4O/c1-14-7-2-3-8-15(14)21-17(13-25)24-27-23(26)16-9-4-5-10-18(16)28(24)19-11-6-12-20(29)22(19)21/h2-5,7-10,21H,6,11-12H2,1H3,(H2,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.451 g/mol  logS: -6.17576  SlogP: 4.06  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128481  Sterimol/B1: 1.969  Sterimol/B2: 5.12638  Sterimol/B3: 6.351
  Sterimol/B4: 6.8175  Sterimol/L: 15.5235 
 
 Surface and Volume Properties
  Accessible surface: 589.316  Positive charged surface: 353.49  Negative charged surface: 235.827  Volume: 362.875
  Hydrophobic surface: 429.673  Hydrophilic surface: 159.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.