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MMsINC code: MMs00159519

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C1N2C(Nc3cc(ccc23)C)=C(C#N)C(C)=C1\C=N\Cc1ccccc1

InChI:

InChI=1/C22H18N4O/c1-14-8-9-20-19(10-14)25-21-17(11-23)15(2)18(22(27)26(20)21)13-24-12-16-6-4-3-5-7-16/h3-10,13,25H,12H2,1-2H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.926 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.80436	SlogP: 4.3562	Reactive groups: 0

Topological Properties
Globularity: 0.0546317	Sterimol/B1: 2.97106	Sterimol/B2: 3.75733	Sterimol/B3: 4.16681
Sterimol/B4: 9.65898	Sterimol/L: 16.501

Surface and Volume Properties
Accessible surface: 628.5	Positive charged surface: 379.561	Negative charged surface: 248.94	Volume: 348.375
Hydrophobic surface: 487.457	Hydrophilic surface: 141.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.