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MMsINC code: MMs01245051

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

O=C1N(Cc2[nH]c3c(n2)cccc3)C(=Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C22H16N4O/c27-22-16-10-4-5-11-17(16)25-21(15-8-2-1-3-9-15)26(22)14-20-23-18-12-6-7-13-19(18)24-20/h1-13H,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8765 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -5.87278	SlogP: 4.5636	Reactive groups: 0

Topological Properties
Globularity: 0.181914	Sterimol/B1: 2.38242	Sterimol/B2: 3.58483	Sterimol/B3: 4.3423
Sterimol/B4: 9.88095	Sterimol/L: 14.7681

Surface and Volume Properties
Accessible surface: 594.541	Positive charged surface: 347.057	Negative charged surface: 247.484	Volume: 334
Hydrophobic surface: 524.483	Hydrophilic surface: 70.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.