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MMsINC code: MMs03372533

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O1CCN(CC1)CCc1nc(Nc2ccc(O)cc2)c2c(n1)cccc2

InChI:

InChI=1/C20H22N4O2/c25-16-7-5-15(6-8-16)21-20-17-3-1-2-4-18(17)22-19(23-20)9-10-24-11-13-26-14-12-24/h1-8,25H,9-14H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7912 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.76027	SlogP: 2.95367	Reactive groups: 0

Topological Properties
Globularity: 0.0755293	Sterimol/B1: 3.35077	Sterimol/B2: 3.36669	Sterimol/B3: 3.55579
Sterimol/B4: 10.8916	Sterimol/L: 15.0866

Surface and Volume Properties
Accessible surface: 623.474	Positive charged surface: 436.613	Negative charged surface: 181.67	Volume: 338.125
Hydrophobic surface: 519.213	Hydrophilic surface: 104.261

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03372534
PUBCHEM-ZINC05757285