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MMsINC code: MMs00919789

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C17H21N3O4/c21-14-4-2-13(3-5-14)16-12-15(19-24-16)17(22)18-6-1-7-20-8-10-23-11-9-20/h2-5,12,21H,1,6-11H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9506 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.75465	SlogP: 1.4993	Reactive groups: 0

Topological Properties
Globularity: 0.0132632	Sterimol/B1: 2.58744	Sterimol/B2: 2.90864	Sterimol/B3: 3.45964
Sterimol/B4: 5.47809	Sterimol/L: 21.6574

Surface and Volume Properties
Accessible surface: 610.34	Positive charged surface: 428.585	Negative charged surface: 181.755	Volume: 313
Hydrophobic surface: 464.094	Hydrophilic surface: 146.246

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

MMs00919790
CHEMDIV-ZINC03907733