MMsINC Database Search


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MMsINC code: MMs03430568

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

O1c2c(cccc2)/C(=N\Nc2[nH]c3c(n2)cccc3)/C=C1c1ccccc1

InChI:

InChI=1/C22H16N4O/c1-2-8-15(9-3-1)21-14-19(16-10-4-7-13-20(16)27-21)25-26-22-23-17-11-5-6-12-18(17)24-22/h1-14H,(H2,23,24,26)/b25-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.289 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -7.18585	SlogP: 4.8126	Reactive groups: 0

Topological Properties
Globularity: 0.00281546	Sterimol/B1: 2.32546	Sterimol/B2: 2.44237	Sterimol/B3: 2.55686
Sterimol/B4: 10.6407	Sterimol/L: 17.9861

Surface and Volume Properties
Accessible surface: 640.976	Positive charged surface: 350.558	Negative charged surface: 290.419	Volume: 339.75
Hydrophobic surface: 551.279	Hydrophilic surface: 89.697

Pharmacophoric Properties
Hydrogen bond donors: 3	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.