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MMsINC code: MMs02945644

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O1NC(=CC1C(=O)NCCCN1CCOCC1)c1ccccc1O

InChI:

InChI=1/C17H23N3O4/c21-15-5-2-1-4-13(15)14-12-16(24-19-14)17(22)18-6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12,16,19,21H,3,6-11H2,(H,18,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.805 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.12034	SlogP: 0.475	Reactive groups: 0

Topological Properties
Globularity: 0.0294872	Sterimol/B1: 2.39518	Sterimol/B2: 4.00909	Sterimol/B3: 4.27173
Sterimol/B4: 5.93515	Sterimol/L: 19.001

Surface and Volume Properties
Accessible surface: 614.893	Positive charged surface: 445.754	Negative charged surface: 169.138	Volume: 317.25
Hydrophobic surface: 460.437	Hydrophilic surface: 154.456

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02945645
PUBCHEM-ZINC02863627