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MMsINC code: MMs00850573

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C17H21N3O4/c1-22-15-5-3-2-4-13(15)16-12-14(19-24-16)17(21)18-6-7-20-8-10-23-11-9-20/h2-5,12H,6-11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.766 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.96521	SlogP: 1.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0157772	Sterimol/B1: 2.44815	Sterimol/B2: 2.69754	Sterimol/B3: 3.21796
Sterimol/B4: 7.383	Sterimol/L: 19.5957

Surface and Volume Properties
Accessible surface: 616.417	Positive charged surface: 455.567	Negative charged surface: 160.85	Volume: 314.375
Hydrophobic surface: 514.011	Hydrophilic surface: 102.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00850574
CHEMDIV-ZINC00423717