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MMsINC code: MMs00336520

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(CC)c1ccc(-n2cccc2\C=C(\C#N)/c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C22H18N4O/c1-2-27-19-11-9-17(10-12-19)26-13-5-6-18(26)14-16(15-23)22-24-20-7-3-4-8-21(20)25-22/h3-14H,2H2,1H3,(H,24,25)/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.751 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -4.96224	SlogP: 4.81648	Reactive groups: 0

Topological Properties
Globularity: 0.269746	Sterimol/B1: 4.24573	Sterimol/B2: 5.47062	Sterimol/B3: 6.39284
Sterimol/B4: 6.67983	Sterimol/L: 13.6263

Surface and Volume Properties
Accessible surface: 599.381	Positive charged surface: 360.685	Negative charged surface: 238.696	Volume: 348.125
Hydrophobic surface: 465.965	Hydrophilic surface: 133.416

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: 1

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Ions/Tautomers related molecules: no related molecules available.