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MMsINC code: MMs00670528

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H22N4O2/c1-2-26-16-9-7-15(8-10-16)21-20-22-18-6-4-3-5-17(18)19(23-20)24-11-13-25-14-12-24/h3-10H,2,11-14H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.871 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -5.26422	SlogP: 3.6087	Reactive groups: 0

Topological Properties
Globularity: 0.0447312	Sterimol/B1: 3.63805	Sterimol/B2: 3.77502	Sterimol/B3: 5.15686
Sterimol/B4: 6.05674	Sterimol/L: 17.8706

Surface and Volume Properties
Accessible surface: 627.193	Positive charged surface: 454.667	Negative charged surface: 168.51	Volume: 342.125
Hydrophobic surface: 526.27	Hydrophilic surface: 100.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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.